2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol

C25H26ClNO — CID 90338495

IUPAC2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C25H26ClNO/c1-25(2,16-28)20-11-9-17(10-12-20)13-19-15-24(18-5-3-6-21(26)14-18)27-23-8-4-7-22(19)23/h3,5-6,9-12,14-15,28H,4,7-8,13,16H2,1-2H3
InChIKeyGGKVXTSBDZVSNU-UHFFFAOYSA-N
MW391.94 g/mol
LogP5.75
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol

2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol (PubChem CID 90338495) has the molecular formula C25H26ClNO and a molecular weight of 391.94 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol
PubChem CID90338495
Molecular FormulaC25H26ClNO
Molecular Weight391.94 g/mol
Exact Mass391.17
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C25H26ClNO/c1-25(2,16-28)20-11-9-17(10-12-20)13-19-15-24(18-5-3-6-21(26)14-18)27-23-8-4-7-22(19)23/h3,5-6,9-12,14-15,28H,4,7-8,13,16H2,1-2H3
InChIKeyGGKVXTSBDZVSNU-UHFFFAOYSA-N
XLogP5.75
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.94
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol (CID 90338495) is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
The InChIKey is GGKVXTSBDZVSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO/c1-25(2,16-28)20-11-9-17(10-12-20)13-19-15-24(18-5-3-6-21(26)14-18)27-23-8-4-7-22(19)23/h3,5-6,9-12,14-15,28H,4,7-8,13,16H2,1-2H3.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol has a molecular weight of 391.94 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 90338495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).