[4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate

C29H34ClN7O4 — CID 135984117

About [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate

[4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (PubChem CID 135984117) has the molecular formula C29H34ClN7O4 and a molecular weight of 580.09 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.

Molecular Properties

• Compound Name: [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
• PubChem CID: 135984117
• Molecular Formula: C29H34ClN7O4
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.24
• IUPAC Name: [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
• SMILES: COc1ccccc1N1CCN(CCOC(=O)OC2=C(C)NC(C)=C(c3nnn(C)n3)C2c2ccccc2Cl)CC1
• InChI: InChI=1S/C29H34ClN7O4/c1-19-25(28-32-34-35(3)33-28)26(21-9-5-6-10-22(21)30)27(20(2)31-19)41-29(38)40-18-17-36-13-15-37(16-14-36)23-11-7-8-12-24(23)39-4/h5-12,26,31H,13-18H2,1-4H3
• InChIKey: PZDDQXWNZNWGBA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

The IUPAC name of [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (CID 135984117) is [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.

What is the SMILES notation for [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

The canonical SMILES for [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is COc1ccccc1N1CCN(CCOC(=O)OC2=C(C)NC(C)=C(c3nnn(C)n3)C2c2ccccc2Cl)CC1.

What is the InChIKey of [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

The InChIKey is PZDDQXWNZNWGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O4/c1-19-25(28-32-34-35(3)33-28)26(21-9-5-6-10-22(21)30)27(20(2)31-19)41-29(38)40-18-17-36-13-15-37(16-14-36)23-11-7-8-12-24(23)39-4/h5-12,26,31H,13-18H2,1-4H3.

What are the key properties of [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

[4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate has a molecular weight of 580.09 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is sourced from PubChem (CID 135984117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).