2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid

C30H25Cl2N3O4 — CID 68807740

IUPAC2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid
SMILESC[C@H](Cc1ccc(C2=CCN(C(=O)c3cccc(C#N)c3)CC2)c(C(=O)O)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H25Cl2N3O4/c1-18(34-28(36)27-25(31)6-3-7-26(27)32)14-19-8-9-23(24(16-19)30(38)39)21-10-12-35(13-11-21)29(37)22-5-2-4-20(15-22)17-33/h2-10,15-16,18H,11-14H2,1H3,(H,34,36)(H,38,39)/t18-/m1/s1
InChIKeyOBIDHOFEEGBVFL-GOSISDBHSA-N
MW562.45 g/mol
LogP5.85
Rot. Bonds7

About 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid

2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid (PubChem CID 68807740) has the molecular formula C30H25Cl2N3O4 and a molecular weight of 562.45 g/mol. Its IUPAC name is 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid
PubChem CID68807740
Molecular FormulaC30H25Cl2N3O4
Molecular Weight562.45 g/mol
Exact Mass561.12
IUPAC Name2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid
SMILESC[C@H](Cc1ccc(C2=CCN(C(=O)c3cccc(C#N)c3)CC2)c(C(=O)O)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H25Cl2N3O4/c1-18(34-28(36)27-25(31)6-3-7-26(27)32)14-19-8-9-23(24(16-19)30(38)39)21-10-12-35(13-11-21)29(37)22-5-2-4-20(15-22)17-33/h2-10,15-16,18H,11-14H2,1H3,(H,34,36)(H,38,39)/t18-/m1/s1
InChIKeyOBIDHOFEEGBVFL-GOSISDBHSA-N
XLogP5.85
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid?
The IUPAC name of 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid (CID 68807740) is 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid.
What is the SMILES notation for 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid?
The canonical SMILES for 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid is C[C@H](Cc1ccc(C2=CCN(C(=O)c3cccc(C#N)c3)CC2)c(C(=O)O)c1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid?
The InChIKey is OBIDHOFEEGBVFL-GOSISDBHSA-N. The full InChI is InChI=1S/C30H25Cl2N3O4/c1-18(34-28(36)27-25(31)6-3-7-26(27)32)14-19-8-9-23(24(16-19)30(38)39)21-10-12-35(13-11-21)29(37)22-5-2-4-20(15-22)17-33/h2-10,15-16,18H,11-14H2,1H3,(H,34,36)(H,38,39)/t18-/m1/s1.
What are the key properties of 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid?
2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid has a molecular weight of 562.45 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid is sourced from PubChem (CID 68807740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).