3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C26H37N7O4 — CID 3748217

About 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3748217) has the molecular formula C26H37N7O4 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 3748217
• Molecular Formula: C26H37N7O4
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.29
• IUPAC Name: 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1
• InChI: InChI=1S/C26H37N7O4/c1-35-14-13-33-25(28-29-30-33)24(32-11-9-31(10-12-32)19-7-5-4-6-8-19)20-15-18-16-22(36-2)23(37-3)17-21(18)27-26(20)34/h15-17,19,24H,4-14H2,1-3H3,(H,27,34)
• InChIKey: YEWOJWGVFOECRX-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3748217) is 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1.

What is the InChIKey of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is YEWOJWGVFOECRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4/c1-35-14-13-33-25(28-29-30-33)24(32-11-9-31(10-12-32)19-7-5-4-6-8-19)20-15-18-16-22(36-2)23(37-3)17-21(18)27-26(20)34/h15-17,19,24H,4-14H2,1-3H3,(H,27,34).

What are the key properties of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 511.63 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3748217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).