3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C29H36N6O3 — CID 1074229

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1074229) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 1074229
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(C[C@H]2CCCO2)[C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)cc1
• InChI: InChI=1S/C29H36N6O3/c1-19-8-11-21-16-24(28(36)30-25(21)15-19)26(27-31-32-33-35(27)29(2,3)4)34(18-23-7-6-14-38-23)17-20-9-12-22(37-5)13-10-20/h8-13,15-16,23,26H,6-7,14,17-18H2,1-5H3,(H,30,36)/t23-,26+/m1/s1
• InChIKey: RKJCXPLEJCJMMN-BVAGGSTKSA-N
• XLogP: 4.36
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1074229) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(CN(C[C@H]2CCCO2)[C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)cc1.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is RKJCXPLEJCJMMN-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-19-8-11-21-16-24(28(36)30-25(21)15-19)26(27-31-32-33-35(27)29(2,3)4)34(18-23-7-6-14-38-23)17-20-9-12-22(37-5)13-10-20/h8-13,15-16,23,26H,6-7,14,17-18H2,1-5H3,(H,30,36)/t23-,26+/m1/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 516.65 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).