1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide

C26H25ClN4O — CID 67142774

IUPAC1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCc1c(C)n(Cc2cccc(Cl)c2)c2c(N3CCc4ccccc4C3)nc(C(N)=O)cc12
InChIInChI=1S/C26H25ClN4O/c1-16-17(2)31(14-18-6-5-9-21(27)12-18)24-22(16)13-23(25(28)32)29-26(24)30-11-10-19-7-3-4-8-20(19)15-30/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,28,32)
InChIKeyHPWGFHSBXBCBMS-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.02
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide

1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 67142774) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID67142774
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCc1c(C)n(Cc2cccc(Cl)c2)c2c(N3CCc4ccccc4C3)nc(C(N)=O)cc12
InChIInChI=1S/C26H25ClN4O/c1-16-17(2)31(14-18-6-5-9-21(27)12-18)24-22(16)13-23(25(28)32)29-26(24)30-11-10-19-7-3-4-8-20(19)15-30/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,28,32)
InChIKeyHPWGFHSBXBCBMS-UHFFFAOYSA-N
XLogP5.02
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 67142774) is 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide is Cc1c(C)n(Cc2cccc(Cl)c2)c2c(N3CCc4ccccc4C3)nc(C(N)=O)cc12.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is HPWGFHSBXBCBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-16-17(2)31(14-18-6-5-9-21(27)12-18)24-22(16)13-23(25(28)32)29-26(24)30-11-10-19-7-3-4-8-20(19)15-30/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,28,32).
What are the key properties of 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 67142774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).