2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C21H26N4O2 — CID 98863888

IUPAC2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESNC(=O)c1cc2c(nc1N1CCN(Cc3ccccc3)C[C@H](O)C1)CCC2
InChIInChI=1S/C21H26N4O2/c22-20(27)18-11-16-7-4-8-19(16)23-21(18)25-10-9-24(13-17(26)14-25)12-15-5-2-1-3-6-15/h1-3,5-6,11,17,26H,4,7-10,12-14H2,(H2,22,27)/t17-/m0/s1
InChIKeyMHWOJSRECRTYMD-KRWDZBQOSA-N
MW366.46 g/mol
LogP1.35
Rot. Bonds4

About 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 98863888) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID98863888
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESNC(=O)c1cc2c(nc1N1CCN(Cc3ccccc3)C[C@H](O)C1)CCC2
InChIInChI=1S/C21H26N4O2/c22-20(27)18-11-16-7-4-8-19(16)23-21(18)25-10-9-24(13-17(26)14-25)12-15-5-2-1-3-6-15/h1-3,5-6,11,17,26H,4,7-10,12-14H2,(H2,22,27)/t17-/m0/s1
InChIKeyMHWOJSRECRTYMD-KRWDZBQOSA-N
XLogP1.35
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 70710101
2-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 95885525
2-[(3R)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 95885523
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 39818675
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66212034
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
(6R)-1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol
CID 97281064
(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99974314
2-(2-phenylmethoxyethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 72907366
2-(4-cyclopropylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62703221
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 115562370

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 98863888) is 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is NC(=O)c1cc2c(nc1N1CCN(Cc3ccccc3)C[C@H](O)C1)CCC2.
What is the InChIKey of 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is MHWOJSRECRTYMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-20(27)18-11-16-7-4-8-19(16)23-21(18)25-10-9-24(13-17(26)14-25)12-15-5-2-1-3-6-15/h1-3,5-6,11,17,26H,4,7-10,12-14H2,(H2,22,27)/t17-/m0/s1.
What are the key properties of 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 98863888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).