2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

C115H135N13O19 — CID 162043810

IUPAC2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.CC(C)(C)OC(=O)N1CC(N2Cc3ccccc3C2=O)C1.COC(=O)c1ccccc1C=O.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(c1ccc(-c2ccccc2)cc1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.O=C1c2ccccc2CC1C1CN(C2CNC2)C1
InChIInChI=1S/C27H25N3O2.C19H25N3O3.C16H20N2O3.C15H18N2O.C13H10O2.C9H8O3.C8H16N2O2.C8H13NO3/c31-26(21-12-10-20(11-13-21)19-6-2-1-3-7-19)29-15-23(16-29)28-17-24(18-28)30-14-22-8-4-5-9-25(22)27(30)32;1-19(2,3)25-18(24)21-9-14(10-21)20-11-15(12-20)22-8-13-6-4-5-7-16(13)17(22)23;1-16(2,3)21-15(20)17-9-12(10-17)18-8-11-6-4-5-7-13(11)14(18)19;18-15-13-4-2-1-3-10(13)5-14(15)11-8-17(9-11)12-6-16-7-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-9(11)8-5-3-2-4-7(8)6-10;1-8(2,3)12-7(11)10-4-6(9)5-10;1-8(2,3)12-7(11)9-4-6(10)5-9/h1-13,23-24H,14-18H2;4-7,14-15H,8-12H2,1-3H3;4-7,12H,8-10H2,1-3H3;1-4,11-12,14,16H,5-9H2;1-9H,(H,14,15);2-6H,1H3;6H,4-5,9H2,1-3H3;4-5H2,1-3H3
InChIKeyYXQAPHPSQAZDFK-UHFFFAOYSA-N
MW2003.42 g/mol
LogP14.38
Rot. Bonds13

About 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (PubChem CID 162043810) has the molecular formula C115H135N13O19 and a molecular weight of 2003.42 g/mol. Its IUPAC name is 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
PubChem CID162043810
Molecular FormulaC115H135N13O19
Molecular Weight2003.42 g/mol
Exact Mass2002.00
IUPAC Name2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.CC(C)(C)OC(=O)N1CC(N2Cc3ccccc3C2=O)C1.COC(=O)c1ccccc1C=O.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(c1ccc(-c2ccccc2)cc1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.O=C1c2ccccc2CC1C1CN(C2CNC2)C1
InChIInChI=1S/C27H25N3O2.C19H25N3O3.C16H20N2O3.C15H18N2O.C13H10O2.C9H8O3.C8H16N2O2.C8H13NO3/c31-26(21-12-10-20(11-13-21)19-6-2-1-3-7-19)29-15-23(16-29)28-17-24(18-28)30-14-22-8-4-5-9-25(22)27(30)32;1-19(2,3)25-18(24)21-9-14(10-21)20-11-15(12-20)22-8-13-6-4-5-7-16(13)17(22)23;1-16(2,3)21-15(20)17-9-12(10-17)18-8-11-6-4-5-7-13(11)14(18)19;18-15-13-4-2-1-3-10(13)5-14(15)11-8-17(9-11)12-6-16-7-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-9(11)8-5-3-2-4-7(8)6-10;1-8(2,3)12-7(11)10-4-6(9)5-10;1-8(2,3)12-7(11)9-4-6(10)5-9/h1-13,23-24H,14-18H2;4-7,14-15H,8-12H2,1-3H3;4-7,12H,8-10H2,1-3H3;1-4,11-12,14,16H,5-9H2;1-9H,(H,14,15);2-6H,1H3;6H,4-5,9H2,1-3H3;4-5H2,1-3H3
InChIKeyYXQAPHPSQAZDFK-UHFFFAOYSA-N
XLogP14.38
TPSA361.98 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.42
LogP ≤ 514.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

[(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 160510353
N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid
CID 157470061
(3R)-3-amino-1-methoxyazetidin-2-one;benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate;(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid
CID 157486631
2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 159660962
2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methane;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 160709390
N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium
CID 161278880

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (CID 162043810) is 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.CC(C)(C)OC(=O)N1CC(N2Cc3ccccc3C2=O)C1.COC(=O)c1ccccc1C=O.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(c1ccc(-c2ccccc2)cc1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.O=C1c2ccccc2CC1C1CN(C2CNC2)C1.
What is the InChIKey of 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The InChIKey is YXQAPHPSQAZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.C19H25N3O3.C16H20N2O3.C15H18N2O.C13H10O2.C9H8O3.C8H16N2O2.C8H13NO3/c31-26(21-12-10-20(11-13-21)19-6-2-1-3-7-19)29-15-23(16-29)28-17-24(18-28)30-14-22-8-4-5-9-25(22)27(30)32;1-19(2,3)25-18(24)21-9-14(10-21)20-11-15(12-20)22-8-13-6-4-5-7-16(13)17(22)23;1-16(2,3)21-15(20)17-9-12(10-17)18-8-11-6-4-5-7-13(11)14(18)19;18-15-13-4-2-1-3-10(13)5-14(15)11-8-17(9-11)12-6-16-7-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-9(11)8-5-3-2-4-7(8)6-10;1-8(2,3)12-7(11)10-4-6(9)5-10;1-8(2,3)12-7(11)9-4-6(10)5-9/h1-13,23-24H,14-18H2;4-7,14-15H,8-12H2,1-3H3;4-7,12H,8-10H2,1-3H3;1-4,11-12,14,16H,5-9H2;1-9H,(H,14,15);2-6H,1H3;6H,4-5,9H2,1-3H3;4-5H2,1-3H3.
What are the key properties of 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one has a molecular weight of 2003.42 g/mol, XLogP of 14.38, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azetidin-3-yl)azetidin-3-yl]-2,3-dihydroinden-1-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(3-oxo-1H-isoindol-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-(3-oxo-1H-isoindol-2-yl)azetidin-1-yl]azetidine-1-carboxylate;methyl 2-formylbenzoate;4-phenylbenzoic acid;2-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 162043810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).