N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide

C25H38N6O2 — CID 26347812

About N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide

N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide (PubChem CID 26347812) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 26347812
• Molecular Formula: C25H38N6O2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.31
• IUPAC Name: N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
• SMILES: COc1cc(C)c(CN2CCc3nnc([C@H](C)NC(=O)C4CCN(C)CC4)n3CC2)cc1C
• InChI: InChI=1S/C25H38N6O2/c1-17-15-22(33-5)18(2)14-21(17)16-30-11-8-23-27-28-24(31(23)13-12-30)19(3)26-25(32)20-6-9-29(4)10-7-20/h14-15,19-20H,6-13,16H2,1-5H3,(H,26,32)/t19-/m0/s1
• InChIKey: UEDFLEAYCAMZHL-IBGZPJMESA-N
• XLogP: 2.48
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide (CID 26347812) is N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide is COc1cc(C)c(CN2CCc3nnc([C@H](C)NC(=O)C4CCN(C)CC4)n3CC2)cc1C.

What is the InChIKey of N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?

The InChIKey is UEDFLEAYCAMZHL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H38N6O2/c1-17-15-22(33-5)18(2)14-21(17)16-30-11-8-23-27-28-24(31(23)13-12-30)19(3)26-25(32)20-6-9-29(4)10-7-20/h14-15,19-20H,6-13,16H2,1-5H3,(H,26,32)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?

N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 26347812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).