3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C30H32N6O3 — CID 1074102

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1074102) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1074102
• Molecular Formula: C30H32N6O3
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccco2)[C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)cc1
• InChI: InChI=1S/C30H32N6O3/c1-20-9-14-27-22(16-20)17-26(30(37)31-27)28(29-32-33-34-36(29)23-6-3-4-7-23)35(19-25-8-5-15-39-25)18-21-10-12-24(38-2)13-11-21/h5,8-17,23,28H,3-4,6-7,18-19H2,1-2H3,(H,31,37)/t28-/m1/s1
• InChIKey: ZOUAECZAYMHLIB-MUUNZHRXSA-N
• XLogP: 5.33
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1074102) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccco2)[C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)cc1.

What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is ZOUAECZAYMHLIB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-20-9-14-27-22(16-20)17-26(30(37)31-27)28(29-32-33-34-36(29)23-6-3-4-7-23)35(19-25-8-5-15-39-25)18-21-10-12-24(38-2)13-11-21/h5,8-17,23,28H,3-4,6-7,18-19H2,1-2H3,(H,31,37)/t28-/m1/s1.

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

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 524.63 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).