[4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate

C36H47N5O4 — CID 66562824

About [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate

[4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate (PubChem CID 66562824) has the molecular formula C36H47N5O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate
• PubChem CID: 66562824
• Molecular Formula: C36H47N5O4
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.36
• IUPAC Name: [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate
• SMILES: CCC1(CC)CC(=O)n2c(c(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN5CCCC5)CC4)c3)c3ccccc32)C1
• InChI: InChI=1S/C36H47N5O4/c1-3-36(4-2)22-31-33(28-9-5-6-10-30(28)41(31)32(42)23-36)24-11-16-27(34(37)43)29(21-24)39-25-12-14-26(15-13-25)45-35(44)38-17-20-40-18-7-8-19-40/h5-6,9-11,16,21,25-26,39H,3-4,7-8,12-15,17-20,22-23H2,1-2H3,(H2,37,43)(H,38,44)
• InChIKey: FVFPVZHYPBIHIE-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 118.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The IUPAC name of [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate (CID 66562824) is [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate.

What is the SMILES notation for [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The canonical SMILES for [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate is CCC1(CC)CC(=O)n2c(c(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN5CCCC5)CC4)c3)c3ccccc32)C1.

What is the InChIKey of [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The InChIKey is FVFPVZHYPBIHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O4/c1-3-36(4-2)22-31-33(28-9-5-6-10-30(28)41(31)32(42)23-36)24-11-16-27(34(37)43)29(21-24)39-25-12-14-26(15-13-25)45-35(44)38-17-20-40-18-7-8-19-40/h5-6,9-11,16,21,25-26,39H,3-4,7-8,12-15,17-20,22-23H2,1-2H3,(H2,37,43)(H,38,44).

What are the key properties of [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

[4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 613.80 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 66562824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).