N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide

C25H31ClN6O3 — CID 45188606

About N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide

N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide (PubChem CID 45188606) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
• PubChem CID: 45188606
• Molecular Formula: C25H31ClN6O3
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
• SMILES: COc1cc(Cl)c(CN2CCc3nnc(C(NC(=O)c4ccccn4)C(C)C)n3CC2)cc1OC
• InChI: InChI=1S/C25H31ClN6O3/c1-16(2)23(28-25(33)19-7-5-6-9-27-19)24-30-29-22-8-10-31(11-12-32(22)24)15-17-13-20(34-3)21(35-4)14-18(17)26/h5-7,9,13-14,16,23H,8,10-12,15H2,1-4H3,(H,28,33)
• InChIKey: IPYICOAOBLWLNO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?

The IUPAC name of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide (CID 45188606) is N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide is COc1cc(Cl)c(CN2CCc3nnc(C(NC(=O)c4ccccn4)C(C)C)n3CC2)cc1OC.

What is the InChIKey of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?

The InChIKey is IPYICOAOBLWLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-16(2)23(28-25(33)19-7-5-6-9-27-19)24-30-29-22-8-10-31(11-12-32(22)24)15-17-13-20(34-3)21(35-4)14-18(17)26/h5-7,9,13-14,16,23H,8,10-12,15H2,1-4H3,(H,28,33).

What are the key properties of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?

N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide has a molecular weight of 499.02 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide is sourced from PubChem (CID 45188606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).