N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid

C58H59N3O5 — CID 158799587

IUPACN,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCCN(CC)C(=O)C1=Cc2cc(CCc3cc(CC(=O)c4ccc(C)cc4)ccc3C)cnc2C1.Cc1ccc(C(=O)Cc2ccc(C)c(CCc3cnc4c(c3)C=C(C(=O)O)C4)c2)cc1
InChIInChI=1S/C31H34N2O2.C27H25NO3/c1-5-33(6-2)31(35)28-18-27-16-24(20-32-29(27)19-28)11-14-26-15-23(10-9-22(26)4)17-30(34)25-12-7-21(3)8-13-25;1-17-3-8-21(9-4-17)26(29)13-19-6-5-18(2)22(11-19)10-7-20-12-23-14-24(27(30)31)15-25(23)28-16-20/h7-10,12-13,15-16,18,20H,5-6,11,14,17,19H2,1-4H3;3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3,(H,30,31)
InChIKeyITHSDUMQRQHCAH-UHFFFAOYSA-N
MW878.13 g/mol
LogP10.65
Rot. Bonds16

About N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid

N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 158799587) has the molecular formula C58H59N3O5 and a molecular weight of 878.13 g/mol. Its IUPAC name is N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid
PubChem CID158799587
Molecular FormulaC58H59N3O5
Molecular Weight878.13 g/mol
Exact Mass877.45
IUPAC NameN,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCCN(CC)C(=O)C1=Cc2cc(CCc3cc(CC(=O)c4ccc(C)cc4)ccc3C)cnc2C1.Cc1ccc(C(=O)Cc2ccc(C)c(CCc3cnc4c(c3)C=C(C(=O)O)C4)c2)cc1
InChIInChI=1S/C31H34N2O2.C27H25NO3/c1-5-33(6-2)31(35)28-18-27-16-24(20-32-29(27)19-28)11-14-26-15-23(10-9-22(26)4)17-30(34)25-12-7-21(3)8-13-25;1-17-3-8-21(9-4-17)26(29)13-19-6-5-18(2)22(11-19)10-7-20-12-23-14-24(27(30)31)15-25(23)28-16-20/h7-10,12-13,15-16,18,20H,5-6,11,14,17,19H2,1-4H3;3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3,(H,30,31)
InChIKeyITHSDUMQRQHCAH-UHFFFAOYSA-N
XLogP10.65
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.13
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid?
The IUPAC name of N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid (CID 158799587) is N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid.
What is the SMILES notation for N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid?
The canonical SMILES for N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid is CCN(CC)C(=O)C1=Cc2cc(CCc3cc(CC(=O)c4ccc(C)cc4)ccc3C)cnc2C1.Cc1ccc(C(=O)Cc2ccc(C)c(CCc3cnc4c(c3)C=C(C(=O)O)C4)c2)cc1.
What is the InChIKey of N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid?
The InChIKey is ITHSDUMQRQHCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2.C27H25NO3/c1-5-33(6-2)31(35)28-18-27-16-24(20-32-29(27)19-28)11-14-26-15-23(10-9-22(26)4)17-30(34)25-12-7-21(3)8-13-25;1-17-3-8-21(9-4-17)26(29)13-19-6-5-18(2)22(11-19)10-7-20-12-23-14-24(27(30)31)15-25(23)28-16-20/h7-10,12-13,15-16,18,20H,5-6,11,14,17,19H2,1-4H3;3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3,(H,30,31).
What are the key properties of N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid?
N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 878.13 g/mol, XLogP of 10.65, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 158799587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).