1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide

C37H36Cl2N2O2 — CID 59177514

IUPAC1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCOCC1CN(Cc2ccccc2)CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C37H36Cl2N2O2/c1-43-25-31-22-40(21-26-10-4-2-5-11-26)24-33(35(31)29-15-8-14-28(20-29)27-12-6-3-7-13-27)37(42)41(32-18-19-32)23-30-16-9-17-34(38)36(30)39/h2-17,20,31-32H,18-19,21-25H2,1H3
InChIKeyCKHSGNZOBYAQBP-UHFFFAOYSA-N
MW611.61 g/mol
LogP8.38
Rot. Bonds10

About 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide

1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 59177514) has the molecular formula C37H36Cl2N2O2 and a molecular weight of 611.61 g/mol. Its IUPAC name is 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide
PubChem CID59177514
Molecular FormulaC37H36Cl2N2O2
Molecular Weight611.61 g/mol
Exact Mass610.22
IUPAC Name1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCOCC1CN(Cc2ccccc2)CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C37H36Cl2N2O2/c1-43-25-31-22-40(21-26-10-4-2-5-11-26)24-33(35(31)29-15-8-14-28(20-29)27-12-6-3-7-13-27)37(42)41(32-18-19-32)23-30-16-9-17-34(38)36(30)39/h2-17,20,31-32H,18-19,21-25H2,1H3
InChIKeyCKHSGNZOBYAQBP-UHFFFAOYSA-N
XLogP8.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide?
The IUPAC name of 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide (CID 59177514) is 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide?
The canonical SMILES for 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide is COCC1CN(Cc2ccccc2)CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide?
The InChIKey is CKHSGNZOBYAQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N2O2/c1-43-25-31-22-40(21-26-10-4-2-5-11-26)24-33(35(31)29-15-8-14-28(20-29)27-12-6-3-7-13-27)37(42)41(32-18-19-32)23-30-16-9-17-34(38)36(30)39/h2-17,20,31-32H,18-19,21-25H2,1H3.
What are the key properties of 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide?
1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 611.61 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 59177514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).