3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C30H34N6O3 — CID 40614234

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 40614234) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40614234
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccco2)[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)cc1
• InChI: InChI=1S/C30H34N6O3/c1-19-9-12-22-16-25(29(37)31-26(22)20(19)2)27(28-32-33-34-36(28)30(3,4)5)35(18-24-8-7-15-39-24)17-21-10-13-23(38-6)14-11-21/h7-16,27H,17-18H2,1-6H3,(H,31,37)/t27-/m0/s1
• InChIKey: XMNYHAPRBKBYCK-MHZLTWQESA-N
• XLogP: 5.28
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 40614234) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccco2)[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)cc1.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is XMNYHAPRBKBYCK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N6O3/c1-19-9-12-22-16-25(29(37)31-26(22)20(19)2)27(28-32-33-34-36(28)30(3,4)5)35(18-24-8-7-15-39-24)17-21-10-13-23(38-6)14-11-21/h7-16,27H,17-18H2,1-6H3,(H,31,37)/t27-/m0/s1.

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

3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 526.64 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40614234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).