3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C30H37ClN6O2 — CID 124900329

About 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 124900329) has the molecular formula C30H37ClN6O2 and a molecular weight of 549.12 g/mol. Its IUPAC name is 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 124900329
• Molecular Formula: C30H37ClN6O2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.27
• IUPAC Name: 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1
• InChI: InChI=1S/C30H37ClN6O2/c1-6-30(4,5)37-28(33-34-35-37)27(25-16-24-20(3)14-19(2)15-26(24)32-29(25)38)36(18-23-8-7-13-39-23)17-21-9-11-22(31)12-10-21/h9-12,14-16,23,27H,6-8,13,17-18H2,1-5H3,(H,32,38)/t23-,27-/m1/s1
• InChIKey: MFCBYZRXYAQETK-YIXXDRMTSA-N
• XLogP: 5.70
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 124900329) is 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1.

What is the InChIKey of 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is MFCBYZRXYAQETK-YIXXDRMTSA-N. The full InChI is InChI=1S/C30H37ClN6O2/c1-6-30(4,5)37-28(33-34-35-37)27(25-16-24-20(3)14-19(2)15-26(24)32-29(25)38)36(18-23-8-7-13-39-23)17-21-9-11-22(31)12-10-21/h9-12,14-16,23,27H,6-8,13,17-18H2,1-5H3,(H,32,38)/t23-,27-/m1/s1.

What are the key properties of 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 549.12 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 124900329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).