3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C29H32N6O4 — CID 1173633

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1173633) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 1173633
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccco2)[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)cc1
• InChI: InChI=1S/C29H32N6O4/c1-29(2,3)35-27(31-32-33-35)26(24-16-20-15-22(38-5)12-13-25(20)30-28(24)36)34(18-23-7-6-14-39-23)17-19-8-10-21(37-4)11-9-19/h6-16,26H,17-18H2,1-5H3,(H,30,36)/t26-/m0/s1
• InChIKey: HDEFUPOGNPYDQM-SANMLTNESA-N
• XLogP: 4.67
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 1173633) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-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]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc(CN(Cc2ccco2)[C@@H](c2cc3cc(OC)ccc3[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]-6-methoxy-1H-quinolin-2-one?

The InChIKey is HDEFUPOGNPYDQM-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N6O4/c1-29(2,3)35-27(31-32-33-35)26(24-16-20-15-22(38-5)12-13-25(20)30-28(24)36)34(18-23-7-6-14-39-23)17-19-8-10-21(37-4)11-9-19/h6-16,26H,17-18H2,1-5H3,(H,30,36)/t26-/m0/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 528.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1173633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).