3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C27H32N6O3 — CID 1160002

About 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1160002) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1160002
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N(C)C2CCCCC2)cc1
• InChI: InChI=1S/C27H32N6O3/c1-32(20-7-5-4-6-8-20)25(23-15-19-11-14-22(36-3)16-24(19)28-27(23)34)26-29-30-31-33(26)17-18-9-12-21(35-2)13-10-18/h9-16,20,25H,4-8,17H2,1-3H3,(H,28,34)/t25-/m1/s1
• InChIKey: XIHPJKWWYFWTNO-RUZDIDTESA-N
• XLogP: 3.93
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1160002) is 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N(C)C2CCCCC2)cc1.

What is the InChIKey of 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is XIHPJKWWYFWTNO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N6O3/c1-32(20-7-5-4-6-8-20)25(23-15-19-11-14-22(36-3)16-24(19)28-27(23)34)26-29-30-31-33(26)17-18-9-12-21(35-2)13-10-18/h9-16,20,25H,4-8,17H2,1-3H3,(H,28,34)/t25-/m1/s1.

What are the key properties of 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 488.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).