3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C30H38N6O2 — CID 3199976

About 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3199976) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3199976
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1C1CCCCC1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
• InChI: InChI=1S/C30H38N6O2/c1-5-27(29-32-33-34-36(29)25-9-7-6-8-10-25)35(18-22-12-15-26(38-4)16-13-22)19-24-17-23-14-11-20(2)21(3)28(23)31-30(24)37/h11-17,25,27H,5-10,18-19H2,1-4H3,(H,31,37)
• InChIKey: KNUQDSDFCQCNPV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3199976) is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1C1CCCCC1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.

What is the InChIKey of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is KNUQDSDFCQCNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-5-27(29-32-33-34-36(29)25-9-7-6-8-10-25)35(18-22-12-15-26(38-4)16-13-22)19-24-17-23-14-11-20(2)21(3)28(23)31-30(24)37/h11-17,25,27H,5-10,18-19H2,1-4H3,(H,31,37).

What are the key properties of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 514.67 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).