N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

C30H44N6O2 — CID 19846013

About N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (PubChem CID 19846013) has the molecular formula C30H44N6O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
• PubChem CID: 19846013
• Molecular Formula: C30H44N6O2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.35
• IUPAC Name: N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
• SMILES: Cc1ccc2c(c1)N(C(=O)NCCN1CCC(CCCN(C(C)C)C(C)C)CC1)c1ncccc1NC2=O
• InChI: InChI=1S/C30H44N6O2/c1-21(2)35(22(3)4)16-7-8-24-12-17-34(18-13-24)19-15-32-30(38)36-27-20-23(5)10-11-25(27)29(37)33-26-9-6-14-31-28(26)36/h6,9-11,14,20-22,24H,7-8,12-13,15-19H2,1-5H3,(H,32,38)(H,33,37)
• InChIKey: CJFWTKPJLNTZGT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 80.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?

The IUPAC name of N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (CID 19846013) is N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.

What is the SMILES notation for N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?

The canonical SMILES for N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is Cc1ccc2c(c1)N(C(=O)NCCN1CCC(CCCN(C(C)C)C(C)C)CC1)c1ncccc1NC2=O.

What is the InChIKey of N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?

The InChIKey is CJFWTKPJLNTZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O2/c1-21(2)35(22(3)4)16-7-8-24-12-17-34(18-13-24)19-15-32-30(38)36-27-20-23(5)10-11-25(27)29(37)33-26-9-6-14-31-28(26)36/h6,9-11,14,20-22,24H,7-8,12-13,15-19H2,1-5H3,(H,32,38)(H,33,37).

What are the key properties of N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?

N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide has a molecular weight of 520.72 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 19846013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).