(5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide

C77H97N17O14 — CID 158496942

IUPAC(5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)n2ccnc2)CN1.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CC1C(=O)n1ccnc1.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1.NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C1NC(=O)[C@@H]2CC[C@@H](NOCc3ccccc3)CC12
InChIInChI=1S/C18H22N4O3.C17H21N5O3.C15H18N2O3.C14H17N3O3.C13H19N3O2/c19-17(23)15-7-6-14(21-25-11-13-4-2-1-3-5-13)10-16(15)18(24)22-9-8-20-12-22;18-16(23)15-7-6-14(10-20-15)22(17(24)21-9-8-19-12-21)25-11-13-4-2-1-3-5-13;18-14-12-7-6-11(8-13(12)15(19)16-14)17-20-9-10-4-2-1-3-5-10;15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10;14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10/h1-5,8-9,12,14-16,21H,6-7,10-11H2,(H2,19,23);1-5,8-9,12,14-15,20H,6-7,10-11H2,(H2,18,23);1-5,11-13,17H,6-9H2,(H,16,18,19);1-5,11-12H,6-9H2,(H2,15,18);1-5,11-12,15-16H,6-9H2,(H2,14,17)/t14-,15-,16?;14-,15+;11-,12-,13?;2*11-,12+/m11111/s1
InChIKeyHJKHBUAFCILVEN-VCIYDAJISA-N
MW1484.73 g/mol
LogP4.74
Rot. Bonds24

About (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide

(5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide (PubChem CID 158496942) has the molecular formula C77H97N17O14 and a molecular weight of 1484.73 g/mol. Its IUPAC name is (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide
PubChem CID158496942
Molecular FormulaC77H97N17O14
Molecular Weight1484.73 g/mol
Exact Mass1483.74
IUPAC Name(5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)n2ccnc2)CN1.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CC1C(=O)n1ccnc1.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1.NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C1NC(=O)[C@@H]2CC[C@@H](NOCc3ccccc3)CC12
InChIInChI=1S/C18H22N4O3.C17H21N5O3.C15H18N2O3.C14H17N3O3.C13H19N3O2/c19-17(23)15-7-6-14(21-25-11-13-4-2-1-3-5-13)10-16(15)18(24)22-9-8-20-12-22;18-16(23)15-7-6-14(10-20-15)22(17(24)21-9-8-19-12-21)25-11-13-4-2-1-3-5-13;18-14-12-7-6-11(8-13(12)15(19)16-14)17-20-9-10-4-2-1-3-5-10;15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10;14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10/h1-5,8-9,12,14-16,21H,6-7,10-11H2,(H2,19,23);1-5,8-9,12,14-15,20H,6-7,10-11H2,(H2,18,23);1-5,11-13,17H,6-9H2,(H,16,18,19);1-5,11-12H,6-9H2,(H2,15,18);1-5,11-12,15-16H,6-9H2,(H2,14,17)/t14-,15-,16?;14-,15+;11-,12-,13?;2*11-,12+/m11111/s1
InChIKeyHJKHBUAFCILVEN-VCIYDAJISA-N
XLogP4.74
TPSA421.40 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.73
LogP ≤ 54.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide with MolForge

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Related Compounds

(2S,5R)-1-(imidazole-1-carbonyl)-5-(phenylmethoxyamino)piperidine-2-carboxamide
CID 138572240
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide
CID 172854502
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
7-oxo-6-phenylmethoxy-N'-pyridin-3-yl-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123822552
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]benzamide
CID 170348807
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828

Frequently Asked Questions

What is the IUPAC name of (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide?
The IUPAC name of (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide (CID 158496942) is (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide.
What is the SMILES notation for (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide?
The canonical SMILES for (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)n2ccnc2)CN1.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CC1C(=O)n1ccnc1.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1.NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C1NC(=O)[C@@H]2CC[C@@H](NOCc3ccccc3)CC12.
What is the InChIKey of (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide?
The InChIKey is HJKHBUAFCILVEN-VCIYDAJISA-N. The full InChI is InChI=1S/C18H22N4O3.C17H21N5O3.C15H18N2O3.C14H17N3O3.C13H19N3O2/c19-17(23)15-7-6-14(21-25-11-13-4-2-1-3-5-13)10-16(15)18(24)22-9-8-20-12-22;18-16(23)15-7-6-14(10-20-15)22(17(24)21-9-8-19-12-21)25-11-13-4-2-1-3-5-13;18-14-12-7-6-11(8-13(12)15(19)16-14)17-20-9-10-4-2-1-3-5-10;15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10;14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10/h1-5,8-9,12,14-16,21H,6-7,10-11H2,(H2,19,23);1-5,8-9,12,14-15,20H,6-7,10-11H2,(H2,18,23);1-5,11-13,17H,6-9H2,(H,16,18,19);1-5,11-12H,6-9H2,(H2,15,18);1-5,11-12,15-16H,6-9H2,(H2,14,17)/t14-,15-,16?;14-,15+;11-,12-,13?;2*11-,12+/m11111/s1.
What are the key properties of (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide?
(5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide has a molecular weight of 1484.73 g/mol, XLogP of 4.74, 24 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aR)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;(2S,5R)-5-[imidazole-1-carbonyl(phenylmethoxy)amino]piperidine-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;trans-(1R,4R)-2-(imidazole-1-carbonyl)-4-(phenylmethoxyamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 158496942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).