4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide

C29H37N5O3 — CID 70906173

IUPAC4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide
SMILESCC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCCCC5)c4)CC32)nc1
InChIInChI=1S/C29H37N5O3/c1-18(35)21-10-12-27(31-17-21)34-13-5-6-19-14-23(16-26(19)34)33-29(37)20-9-11-24(28(30)36)25(15-20)32-22-7-3-2-4-8-22/h9-12,15,17,19,22-23,26,32H,2-8,13-14,16H2,1H3,(H2,30,36)(H,33,37)
InChIKeyINXKKYSHDQTFOJ-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.31
Rot. Bonds7

About 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide

4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide (PubChem CID 70906173) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide
PubChem CID70906173
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide
SMILESCC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCCCC5)c4)CC32)nc1
InChIInChI=1S/C29H37N5O3/c1-18(35)21-10-12-27(31-17-21)34-13-5-6-19-14-23(16-26(19)34)33-29(37)20-9-11-24(28(30)36)25(15-20)32-22-7-3-2-4-8-22/h9-12,15,17,19,22-23,26,32H,2-8,13-14,16H2,1H3,(H2,30,36)(H,33,37)
InChIKeyINXKKYSHDQTFOJ-UHFFFAOYSA-N
XLogP4.31
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide (CID 70906173) is 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide is CC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCCCC5)c4)CC32)nc1.
What is the InChIKey of 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide?
The InChIKey is INXKKYSHDQTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-18(35)21-10-12-27(31-17-21)34-13-5-6-19-14-23(16-26(19)34)33-29(37)20-9-11-24(28(30)36)25(15-20)32-22-7-3-2-4-8-22/h9-12,15,17,19,22-23,26,32H,2-8,13-14,16H2,1H3,(H2,30,36)(H,33,37).
What are the key properties of 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide?
4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(5-acetyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-(cyclohexylamino)benzene-1,4-dicarboxamide is sourced from PubChem (CID 70906173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).