3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

C35H40N6O3 — CID 98099503

About 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 98099503) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 98099503
• Molecular Formula: C35H40N6O3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.32
• IUPAC Name: 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(CCN(Cc2ccccc2)[C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)cc1OC
• InChI: InChI=1S/C35H40N6O3/c1-24-11-10-14-27-22-29(35(42)36-32(24)27)33(34-37-38-39-41(34)28-15-8-5-9-16-28)40(23-26-12-6-4-7-13-26)20-19-25-17-18-30(43-2)31(21-25)44-3/h4,6-7,10-14,17-18,21-22,28,33H,5,8-9,15-16,19-20,23H2,1-3H3,(H,36,42)/t33-/m0/s1
• InChIKey: RTKXXGDQEWTUQI-XIFFEERXSA-N
• XLogP: 6.18
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 98099503) is 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is COc1ccc(CCN(Cc2ccccc2)[C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)cc1OC.

What is the InChIKey of 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is RTKXXGDQEWTUQI-XIFFEERXSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-24-11-10-14-27-22-29(35(42)36-32(24)27)33(34-37-38-39-41(34)28-15-8-5-9-16-28)40(23-26-12-6-4-7-13-26)20-19-25-17-18-30(43-2)31(21-25)44-3/h4,6-7,10-14,17-18,21-22,28,33H,5,8-9,15-16,19-20,23H2,1-3H3,(H,36,42)/t33-/m0/s1.

What are the key properties of 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 592.74 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 98099503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).