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

C30H32Cl2N2O7 — CID 139982962

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

2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid (PubChem CID 139982962) has the molecular formula C30H32Cl2N2O7 and a molecular weight of 603.50 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid
• PubChem CID: 139982962
• Molecular Formula: C30H32Cl2N2O7
• Molecular Weight: 603.50 g/mol
• Exact Mass: 602.16
• IUPAC Name: 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid
• SMILES: COC(=O)C1=C(CCc2ccccc2CN2CCOCC2)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H32Cl2N2O7/c1-39-29(37)26-22(11-10-18-6-3-4-7-19(18)17-34-12-14-41-15-13-34)33-23(16-24(35)36)27(30(38)40-2)28(26)25-20(31)8-5-9-21(25)32/h3-9,28,33H,10-17H2,1-2H3,(H,35,36)
• InChIKey: KZAGUBUSKHUCNH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid (CID 139982962) is 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid.

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

The canonical SMILES for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid is COC(=O)C1=C(CCc2ccccc2CN2CCOCC2)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.

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

The InChIKey is KZAGUBUSKHUCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O7/c1-39-29(37)26-22(11-10-18-6-3-4-7-19(18)17-34-12-14-41-15-13-34)33-23(16-24(35)36)27(30(38)40-2)28(26)25-20(31)8-5-9-21(25)32/h3-9,28,33H,10-17H2,1-2H3,(H,35,36).

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

2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid has a molecular weight of 603.50 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid is sourced from PubChem (CID 139982962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).