2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid

C30H34Cl2N2O6 — CID 18765938

About 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid

2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid (PubChem CID 18765938) has the molecular formula C30H34Cl2N2O6 and a molecular weight of 589.52 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid
• PubChem CID: 18765938
• Molecular Formula: C30H34Cl2N2O6
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid
• SMILES: COC(=O)C1=C(CCc2ccccc2CCCN(C)C)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H34Cl2N2O6/c1-34(2)16-8-11-18-9-5-6-10-19(18)14-15-22-26(29(37)39-3)28(25-20(31)12-7-13-21(25)32)27(30(38)40-4)23(33-22)17-24(35)36/h5-7,9-10,12-13,28,33H,8,11,14-17H2,1-4H3,(H,35,36)
• InChIKey: CUZZYWUGJNEXMD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?

The IUPAC name of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid (CID 18765938) is 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?

The canonical SMILES for 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid is COC(=O)C1=C(CCc2ccccc2CCCN(C)C)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?

The InChIKey is CUZZYWUGJNEXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O6/c1-34(2)16-8-11-18-9-5-6-10-19(18)14-15-22-26(29(37)39-3)28(25-20(31)12-7-13-21(25)32)27(30(38)40-4)23(33-22)17-24(35)36/h5-7,9-10,12-13,28,33H,8,11,14-17H2,1-4H3,(H,35,36).

What are the key properties of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?

2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid has a molecular weight of 589.52 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dichlorophenyl)-6-[2-[2-[3-(dimethylamino)propyl]phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid is sourced from PubChem (CID 18765938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).