(3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C29H35N7O4 — CID 92906050

IUPAC(3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)on2)cc1OCC
InChIInChI=1S/C29H35N7O4/c1-3-38-22-12-11-19(15-23(22)39-4-2)21-16-25(40-34-21)33-29(37)20-9-8-13-35(17-20)27-26-28(31-18-30-27)36-14-7-5-6-10-24(36)32-26/h11-12,15-16,18,20H,3-10,13-14,17H2,1-2H3,(H,33,37)/t20-/m0/s1
InChIKeyJFNHOHAKYQCAPL-FQEVSTJZSA-N
MW545.64 g/mol
LogP4.86
Rot. Bonds8

About (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

(3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 92906050) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID92906050
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name(3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)on2)cc1OCC
InChIInChI=1S/C29H35N7O4/c1-3-38-22-12-11-19(15-23(22)39-4-2)21-16-25(40-34-21)33-29(37)20-9-8-13-35(17-20)27-26-28(31-18-30-27)36-14-7-5-6-10-24(36)32-26/h11-12,15-16,18,20H,3-10,13-14,17H2,1-2H3,(H,33,37)/t20-/m0/s1
InChIKeyJFNHOHAKYQCAPL-FQEVSTJZSA-N
XLogP4.86
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide
CID 98219811
N-[(2-ethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912267
N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912264
N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912284
N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912350
N-(3-acetylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912306
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300
N-(3-chloro-4-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912368
N-(6-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912219
(3S)-N-(4-chloro-2-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 92690070
N-(4-chloro-2-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912370
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912276

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 92906050) is (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CCOc1ccc(-c2cc(NC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)on2)cc1OCC.
What is the InChIKey of (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is JFNHOHAKYQCAPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-3-38-22-12-11-19(15-23(22)39-4-2)21-16-25(40-34-21)33-29(37)20-9-8-13-35(17-20)27-26-28(31-18-30-27)36-14-7-5-6-10-24(36)32-26/h11-12,15-16,18,20H,3-10,13-14,17H2,1-2H3,(H,33,37)/t20-/m0/s1.
What are the key properties of (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
(3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92906050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).