(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide

C17H22N4O4 — CID 125011136

IUPAC(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C[C@@H](C(N)=O)C1
InChIInChI=1S/C17H22N4O4/c1-10(22)20-5-6-21(9-12(8-20)15(18)23)17(25)13-7-11-3-2-4-14(11)19-16(13)24/h7,12H,2-6,8-9H2,1H3,(H2,18,23)(H,19,24)/t12-/m0/s1
InChIKeyVOAYVCRTPKXRQP-LBPRGKRZSA-N
MW346.39 g/mol
LogP-0.73
Rot. Bonds2

About (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 125011136) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID125011136
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C[C@@H](C(N)=O)C1
InChIInChI=1S/C17H22N4O4/c1-10(22)20-5-6-21(9-12(8-20)15(18)23)17(25)13-7-11-3-2-4-14(11)19-16(13)24/h7,12H,2-6,8-9H2,1H3,(H2,18,23)(H,19,24)/t12-/m0/s1
InChIKeyVOAYVCRTPKXRQP-LBPRGKRZSA-N
XLogP-0.73
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

3-[(3R)-3-aminopyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119412958
(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120953298
(6R)-1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970408
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride
CID 120814125
3-[3-(2-oxoimidazolidin-1-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71936111
3-[(3S,4R)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 163312594
3-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 125022013
3-[3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 110104163
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 120657667
(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72910311
3-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 45233480
3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71894379

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide (CID 125011136) is (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C[C@@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is VOAYVCRTPKXRQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(22)20-5-6-21(9-12(8-20)15(18)23)17(25)13-7-11-3-2-4-14(11)19-16(13)24/h7,12H,2-6,8-9H2,1H3,(H2,18,23)(H,19,24)/t12-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 346.39 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125011136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).