ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate

C33H31N3O3 — CID 139911330

About ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate

ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate (PubChem CID 139911330) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate
• PubChem CID: 139911330
• Molecular Formula: C33H31N3O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.24
• IUPAC Name: ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate
• SMILES: CCOC(=O)N(c1ccc2c(c1)CCCN2C(=O)CCc1ccc(C#N)cc1)c1c(C)ccc2ccccc12
• InChI: InChI=1S/C33H31N3O3/c1-3-39-33(38)36(32-23(2)10-16-26-7-4-5-9-29(26)32)28-17-18-30-27(21-28)8-6-20-35(30)31(37)19-15-24-11-13-25(22-34)14-12-24/h4-5,7,9-14,16-18,21H,3,6,8,15,19-20H2,1-2H3
• InChIKey: JEYXKOGVADTDIG-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 73.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate?

The IUPAC name of ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate (CID 139911330) is ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate.

What is the SMILES notation for ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate?

The canonical SMILES for ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate is CCOC(=O)N(c1ccc2c(c1)CCCN2C(=O)CCc1ccc(C#N)cc1)c1c(C)ccc2ccccc12.

What is the InChIKey of ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate?

The InChIKey is JEYXKOGVADTDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-3-39-33(38)36(32-23(2)10-16-26-7-4-5-9-29(26)32)28-17-18-30-27(21-28)8-6-20-35(30)31(37)19-15-24-11-13-25(22-34)14-12-24/h4-5,7,9-14,16-18,21H,3,6,8,15,19-20H2,1-2H3.

What are the key properties of ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate?

ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate has a molecular weight of 517.63 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate is sourced from PubChem (CID 139911330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).