2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne

C103H146N16O10P4 — CID 158984061

IUPAC2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne
SMILESC.C.C.C.C.C#C.C#CC.C#CC#CC.CC#CC.CC(=O)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.CC(C)=O.COC(=O)c1ccccc1C.NC1CN(P)C1.O=C1CN(P)C1.O=C1c2ccccc2CN1C1CN(C2CN(P)C2)C1.O=C1c2ccccc2CN1C1CN(C2CNC2)C1.O=C1c2ccccc2CN1C1CN(P)C1.O=C1c2ccccc2CN1C1CNC1
InChIInChI=1S/C16H19N3O2.C14H18N3OP.C14H17N3O.C11H13N2OP.C11H12N2O.C9H10O2.C5H4.C4H6.C3H9N2P.C3H6NOP.C3H6O.C3H4.C2H2.5CH4/c1-11(20)17-7-13(8-17)18-9-14(10-18)19-6-12-4-2-3-5-15(12)16(19)21;18-14-13-4-2-1-3-10(13)5-17(14)12-6-15(7-12)11-8-16(19)9-11;18-14-13-4-2-1-3-10(13)7-17(14)12-8-16(9-12)11-5-15-6-11;14-11-10-4-2-1-3-8(10)5-13(11)9-6-12(15)7-9;14-11-10-4-2-1-3-8(10)7-13(11)9-5-12-6-9;1-7-5-3-4-6-8(7)9(10)11-2;1-3-5-4-2;1-3-4-2;4-3-1-5(6)2-3;5-3-1-4(6)2-3;1-3(2)4;1-3-2;1-2;;;;;/h2-5,13-14H,6-10H2,1H3;1-4,11-12H,5-9,19H2;1-4,11-12,15H,5-9H2;1-4,9H,5-7,15H2;1-4,9,12H,5-7H2;3-6H,1-2H3;1H,2H3;1-2H3;3H,1-2,4,6H2;1-2,6H2;1-2H3;1H,2H3;1-2H;5*1H4
InChIKeyJPISMJPDNLZHFV-UHFFFAOYSA-N
MW1892.30 g/mol
LogP10.59
Rot. Bonds9

About 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne

2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne (PubChem CID 158984061) has the molecular formula C103H146N16O10P4 and a molecular weight of 1892.30 g/mol. Its IUPAC name is 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne.

Molecular Properties

Compound Name2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne
PubChem CID158984061
Molecular FormulaC103H146N16O10P4
Molecular Weight1892.30 g/mol
Exact Mass1891.04
IUPAC Name2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne
SMILESC.C.C.C.C.C#C.C#CC.C#CC#CC.CC#CC.CC(=O)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.CC(C)=O.COC(=O)c1ccccc1C.NC1CN(P)C1.O=C1CN(P)C1.O=C1c2ccccc2CN1C1CN(C2CN(P)C2)C1.O=C1c2ccccc2CN1C1CN(C2CNC2)C1.O=C1c2ccccc2CN1C1CN(P)C1.O=C1c2ccccc2CN1C1CNC1
InChIInChI=1S/C16H19N3O2.C14H18N3OP.C14H17N3O.C11H13N2OP.C11H12N2O.C9H10O2.C5H4.C4H6.C3H9N2P.C3H6NOP.C3H6O.C3H4.C2H2.5CH4/c1-11(20)17-7-13(8-17)18-9-14(10-18)19-6-12-4-2-3-5-15(12)16(19)21;18-14-13-4-2-1-3-10(13)5-17(14)12-6-15(7-12)11-8-16(19)9-11;18-14-13-4-2-1-3-10(13)7-17(14)12-8-16(9-12)11-5-15-6-11;14-11-10-4-2-1-3-8(10)5-13(11)9-6-12(15)7-9;14-11-10-4-2-1-3-8(10)7-13(11)9-5-12-6-9;1-7-5-3-4-6-8(7)9(10)11-2;1-3-5-4-2;1-3-4-2;4-3-1-5(6)2-3;5-3-1-4(6)2-3;1-3(2)4;1-3-2;1-2;;;;;/h2-5,13-14H,6-10H2,1H3;1-4,11-12H,5-9,19H2;1-4,11-12,15H,5-9H2;1-4,9H,5-7,15H2;1-4,9,12H,5-7H2;3-6H,1-2H3;1H,2H3;1-2H3;3H,1-2,4,6H2;1-2,6H2;1-2H3;1H,2H3;1-2H;5*1H4
InChIKeyJPISMJPDNLZHFV-UHFFFAOYSA-N
XLogP10.59
TPSA255.06 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.30
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne with MolForge

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Related Compounds

2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne
CID 158754950
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne?
The IUPAC name of 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne (CID 158984061) is 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne.
What is the SMILES notation for 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne?
The canonical SMILES for 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne is C.C.C.C.C.C#C.C#CC.C#CC#CC.CC#CC.CC(=O)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.CC(C)=O.COC(=O)c1ccccc1C.NC1CN(P)C1.O=C1CN(P)C1.O=C1c2ccccc2CN1C1CN(C2CN(P)C2)C1.O=C1c2ccccc2CN1C1CN(C2CNC2)C1.O=C1c2ccccc2CN1C1CN(P)C1.O=C1c2ccccc2CN1C1CNC1.
What is the InChIKey of 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne?
The InChIKey is JPISMJPDNLZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C14H18N3OP.C14H17N3O.C11H13N2OP.C11H12N2O.C9H10O2.C5H4.C4H6.C3H9N2P.C3H6NOP.C3H6O.C3H4.C2H2.5CH4/c1-11(20)17-7-13(8-17)18-9-14(10-18)19-6-12-4-2-3-5-15(12)16(19)21;18-14-13-4-2-1-3-10(13)5-17(14)12-6-15(7-12)11-8-16(19)9-11;18-14-13-4-2-1-3-10(13)7-17(14)12-8-16(9-12)11-5-15-6-11;14-11-10-4-2-1-3-8(10)5-13(11)9-6-12(15)7-9;14-11-10-4-2-1-3-8(10)7-13(11)9-5-12-6-9;1-7-5-3-4-6-8(7)9(10)11-2;1-3-5-4-2;1-3-4-2;4-3-1-5(6)2-3;5-3-1-4(6)2-3;1-3(2)4;1-3-2;1-2;;;;;/h2-5,13-14H,6-10H2,1H3;1-4,11-12H,5-9,19H2;1-4,11-12,15H,5-9H2;1-4,9H,5-7,15H2;1-4,9,12H,5-7H2;3-6H,1-2H3;1H,2H3;1-2H3;3H,1-2,4,6H2;1-2,6H2;1-2H3;1H,2H3;1-2H;5*1H4.
What are the key properties of 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne?
2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne has a molecular weight of 1892.30 g/mol, XLogP of 10.59, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-acetylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;acetylene;2-[1-(azetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(azetidin-3-yl)-3H-isoindol-1-one;but-2-yne;methane;methyl 2-methylbenzoate;penta-1,3-diyne;1-phosphanylazetidin-3-amine;1-phosphanylazetidin-3-one;2-[1-(1-phosphanylazetidin-3-yl)azetidin-3-yl]-3H-isoindol-1-one;2-(1-phosphanylazetidin-3-yl)-3H-isoindol-1-one;propan-2-one;prop-1-yne is sourced from PubChem (CID 158984061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).