3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C27H34N6O3 — CID 1160440

About 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160440) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 1160440
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C(C)(C)CC
• InChI: InChI=1S/C27H34N6O3/c1-7-27(3,4)33-25(29-30-31-33)24(32(8-2)17-18-12-10-9-11-13-18)20-14-19-15-22(35-5)23(36-6)16-21(19)28-26(20)34/h9-16,24H,7-8,17H2,1-6H3,(H,28,34)/t24-/m1/s1
• InChIKey: QUHVZRHPNJKSKD-XMMPIXPASA-N
• XLogP: 4.29
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160440) is 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C(C)(C)CC.

What is the InChIKey of 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is QUHVZRHPNJKSKD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N6O3/c1-7-27(3,4)33-25(29-30-31-33)24(32(8-2)17-18-12-10-9-11-13-18)20-14-19-15-22(35-5)23(36-6)16-21(19)28-26(20)34/h9-16,24H,7-8,17H2,1-6H3,(H,28,34)/t24-/m1/s1.

What are the key properties of 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 490.61 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).