6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

About 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129285856) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name	6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID	129285856
Molecular Formula	C29H31N5O
Molecular Weight	465.60 g/mol
Exact Mass	465.25
IUPAC Name	6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILES	CC#CCN1Cc2ncc(-c3nc4c(cc3-c3cnn(CC5(C)CCCC5)c3)CCC4)cc2C1=O
InChI	InChI=1S/C29H31N5O/c1-3-4-12-33-18-26-24(28(33)35)14-21(15-30-26)27-23(13-20-8-7-9-25(20)32-27)22-16-31-34(17-22)19-29(2)10-5-6-11-29/h13-17H,5-12,18-19H2,1-2H3
InChIKey	KAYCIOIVNWYLDO-UHFFFAOYSA-N
XLogP	5.06
TPSA	63.91 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129285856) is 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC#CCN1Cc2ncc(-c3nc4c(cc3-c3cnn(CC5(C)CCCC5)c3)CCC4)cc2C1=O.

What is the InChIKey of 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is KAYCIOIVNWYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-3-4-12-33-18-26-24(28(33)35)14-21(15-30-26)27-23(13-20-8-7-9-25(20)32-27)22-16-31-34(17-22)19-29(2)10-5-6-11-29/h13-17H,5-12,18-19H2,1-2H3.

What are the key properties of 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 465.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129285856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).