1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C26H32N4O5 — CID 145066582

About 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066582) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• PubChem CID: 145066582
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• SMILES: CNC(=O)N1N=C(c2ccc(C(=O)N3CCC[C@@H]3CO)cc2)c2cc(OC)c(OC)cc2CC1C
• InChI: InChI=1S/C26H32N4O5/c1-16-12-19-13-22(34-3)23(35-4)14-21(19)24(28-30(16)26(33)27-2)17-7-9-18(10-8-17)25(32)29-11-5-6-20(29)15-31/h7-10,13-14,16,20,31H,5-6,11-12,15H2,1-4H3,(H,27,33)/t16?,20-/m1/s1
• InChIKey: IKGNWTRJLSPLPL-OTOKDRCRSA-N
• XLogP: 2.64
• TPSA: 103.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The IUPAC name of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066582) is 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

What is the SMILES notation for 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The canonical SMILES for 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)N3CCC[C@@H]3CO)cc2)c2cc(OC)c(OC)cc2CC1C.

What is the InChIKey of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The InChIKey is IKGNWTRJLSPLPL-OTOKDRCRSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-16-12-19-13-22(34-3)23(35-4)14-21(19)24(28-30(16)26(33)27-2)17-7-9-18(10-8-17)25(32)29-11-5-6-20(29)15-31/h7-10,13-14,16,20,31H,5-6,11-12,15H2,1-4H3,(H,27,33)/t16?,20-/m1/s1.

What are the key properties of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).