[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid

C35H30ClN5O4 — CID 67840264

IUPAC[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(N(C(=O)O)c2ccccc2)C1c1ccccc1Cl
InChIInChI=1S/C35H30ClN5O4/c1-4-45-34(42)31-30(26-12-8-9-13-27(26)36)33(41(35(43)44)24-10-6-5-7-11-24)21(2)38-32(31)23-14-16-25(17-15-23)40-22(3)39-28-20-37-19-18-29(28)40/h5-20,30,38H,4H2,1-3H3,(H,43,44)
InChIKeyZNVWTZPTWJINHI-UHFFFAOYSA-N
MW620.11 g/mol
LogP7.46
Rot. Bonds7

About [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid

[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid (PubChem CID 67840264) has the molecular formula C35H30ClN5O4 and a molecular weight of 620.11 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid
PubChem CID67840264
Molecular FormulaC35H30ClN5O4
Molecular Weight620.11 g/mol
Exact Mass619.20
IUPAC Name[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(N(C(=O)O)c2ccccc2)C1c1ccccc1Cl
InChIInChI=1S/C35H30ClN5O4/c1-4-45-34(42)31-30(26-12-8-9-13-27(26)36)33(41(35(43)44)24-10-6-5-7-11-24)21(2)38-32(31)23-14-16-25(17-15-23)40-22(3)39-28-20-37-19-18-29(28)40/h5-20,30,38H,4H2,1-3H3,(H,43,44)
InChIKeyZNVWTZPTWJINHI-UHFFFAOYSA-N
XLogP7.46
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.11
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid?
The IUPAC name of [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid (CID 67840264) is [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid.
What is the SMILES notation for [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid?
The canonical SMILES for [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(N(C(=O)O)c2ccccc2)C1c1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid?
The InChIKey is ZNVWTZPTWJINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN5O4/c1-4-45-34(42)31-30(26-12-8-9-13-27(26)36)33(41(35(43)44)24-10-6-5-7-11-24)21(2)38-32(31)23-14-16-25(17-15-23)40-22(3)39-28-20-37-19-18-29(28)40/h5-20,30,38H,4H2,1-3H3,(H,43,44).
What are the key properties of [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid?
[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid has a molecular weight of 620.11 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridin-3-yl]-phenylcarbamic acid is sourced from PubChem (CID 67840264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).