N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

C35H45N7O — CID 175953712

About N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (PubChem CID 175953712) has the molecular formula C35H45N7O and a molecular weight of 579.79 g/mol. Its IUPAC name is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• PubChem CID: 175953712
• Molecular Formula: C35H45N7O
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.37
• IUPAC Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• SMILES: Cn1cnnc1C1(c2cccc(NC(=O)c3cc(CNC4CCCCCCC4)c4c(n3)C(C)(C)CC4)c2)CC(CC#N)C1
• InChI: InChI=1S/C35H45N7O/c1-34(2)16-14-29-25(22-37-27-11-7-5-4-6-8-12-27)18-30(40-31(29)34)32(43)39-28-13-9-10-26(19-28)35(20-24(21-35)15-17-36)33-41-38-23-42(33)3/h9-10,13,18-19,23-24,27,37H,4-8,11-12,14-16,20-22H2,1-3H3,(H,39,43)
• InChIKey: QRTDCGSWNRCAJC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (CID 175953712) is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is Cn1cnnc1C1(c2cccc(NC(=O)c3cc(CNC4CCCCCCC4)c4c(n3)C(C)(C)CC4)c2)CC(CC#N)C1.

What is the InChIKey of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The InChIKey is QRTDCGSWNRCAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O/c1-34(2)16-14-29-25(22-37-27-11-7-5-4-6-8-12-27)18-30(40-31(29)34)32(43)39-28-13-9-10-26(19-28)35(20-24(21-35)15-17-36)33-41-38-23-42(33)3/h9-10,13,18-19,23-24,27,37H,4-8,11-12,14-16,20-22H2,1-3H3,(H,39,43).

What are the key properties of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide has a molecular weight of 579.79 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cyclooctylamino)methyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is sourced from PubChem (CID 175953712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).