3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C27H31N7O3 — CID 1156838

About 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1156838) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1156838
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1
• InChI: InChI=1S/C27H31N7O3/c1-18-9-10-22-19(16-18)17-21(26(35)28-22)24(25-29-30-31-34(25)20-6-3-2-4-7-20)32-11-13-33(14-12-32)27(36)23-8-5-15-37-23/h5,8-10,15-17,20,24H,2-4,6-7,11-14H2,1H3,(H,28,35)/t24-/m1/s1
• InChIKey: LJMWYSGGVCVLIU-XMMPIXPASA-N
• XLogP: 3.47
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 1156838) is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1.

What is the InChIKey of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is LJMWYSGGVCVLIU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N7O3/c1-18-9-10-22-19(16-18)17-21(26(35)28-22)24(25-29-30-31-34(25)20-6-3-2-4-7-20)32-11-13-33(14-12-32)27(36)23-8-5-15-37-23/h5,8-10,15-17,20,24H,2-4,6-7,11-14H2,1H3,(H,28,35)/t24-/m1/s1.

What are the key properties of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 501.59 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1156838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).