3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C29H29ClN6O3 — CID 3150373

About 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3150373) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 3150373
• Molecular Formula: C29H29ClN6O3
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.20
• IUPAC Name: 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C29H29ClN6O3/c1-38-15-14-36-28(32-33-34-36)27(24-17-22-16-23(39-2)12-13-26(22)31-29(24)37)35(18-20-8-4-3-5-9-20)19-21-10-6-7-11-25(21)30/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,31,37)
• InChIKey: MTCCKLGVLKKNKZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 3150373) is 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1Cl.

What is the InChIKey of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is MTCCKLGVLKKNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-38-15-14-36-28(32-33-34-36)27(24-17-22-16-23(39-2)12-13-26(22)31-29(24)37)35(18-20-8-4-3-5-9-20)19-21-10-6-7-11-25(21)30/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,31,37).

What are the key properties of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 545.04 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3150373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).