3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

C30H38N6O3 — CID 124900277

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 124900277) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-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]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 124900277
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccc(OC)cc3)C[C@H]3CCCO3)cc2c1
• InChI: InChI=1S/C30H38N6O3/c1-6-20-11-14-26-22(16-20)17-25(29(37)31-26)27(28-32-33-34-36(28)30(2,3)4)35(19-24-8-7-15-39-24)18-21-9-12-23(38-5)13-10-21/h9-14,16-17,24,27H,6-8,15,18-19H2,1-5H3,(H,31,37)/t24-,27+/m1/s1
• InChIKey: CXBMEJWZYSIMLA-SQHAQQRYSA-N
• XLogP: 4.61
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.61
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]-6-ethyl-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]-6-ethyl-1H-quinolin-2-one (CID 124900277) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-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]-6-ethyl-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]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccc(OC)cc3)C[C@H]3CCCO3)cc2c1.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is CXBMEJWZYSIMLA-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-6-20-11-14-26-22(16-20)17-25(29(37)31-26)27(28-32-33-34-36(28)30(2,3)4)35(19-24-8-7-15-39-24)18-21-9-12-23(38-5)13-10-21/h9-14,16-17,24,27H,6-8,15,18-19H2,1-5H3,(H,31,37)/t24-,27+/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]-6-ethyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 530.67 g/mol, XLogP of 4.61, 9 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]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 124900277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).