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

C25H25ClN2O — CID 90338476

IUPAC2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C25H25ClN2O/c1-25(2,24(27)29)19-11-9-16(10-12-19)13-18-15-23(17-5-3-6-20(26)14-17)28-22-8-4-7-21(18)22/h3,5-6,9-12,14-15H,4,7-8,13H2,1-2H3,(H2,27,29)
InChIKeyPWOVSMONDLQOJX-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.24
Rot. Bonds5

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

2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide (PubChem CID 90338476) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide
PubChem CID90338476
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C25H25ClN2O/c1-25(2,24(27)29)19-11-9-16(10-12-19)13-18-15-23(17-5-3-6-20(26)14-17)28-22-8-4-7-21(18)22/h3,5-6,9-12,14-15H,4,7-8,13H2,1-2H3,(H2,27,29)
InChIKeyPWOVSMONDLQOJX-UHFFFAOYSA-N
XLogP5.24
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.24
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-methylpropanamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide (CID 90338476) is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide is CC(C)(C(N)=O)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-methylpropanamide?
The InChIKey is PWOVSMONDLQOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O/c1-25(2,24(27)29)19-11-9-16(10-12-19)13-18-15-23(17-5-3-6-20(26)14-17)28-22-8-4-7-21(18)22/h3,5-6,9-12,14-15H,4,7-8,13H2,1-2H3,(H2,27,29).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide?
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanamide has a molecular weight of 404.94 g/mol, XLogP of 5.24, 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-methylpropanamide is sourced from PubChem (CID 90338476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).