1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide

C30H34N4O — CID 67142593

IUPAC1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nc(C(=O)NC(C)(C)C)cc12
InChIInChI=1S/C30H34N4O/c1-20-21(2)34(18-22-11-7-6-8-12-22)27-25(20)17-26(29(35)32-30(3,4)5)31-28(27)33-16-15-23-13-9-10-14-24(23)19-33/h6-14,17H,15-16,18-19H2,1-5H3,(H,32,35)
InChIKeyIHMXEAKYLXBXQT-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.79
Rot. Bonds4

About 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide

1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 67142593) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID67142593
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nc(C(=O)NC(C)(C)C)cc12
InChIInChI=1S/C30H34N4O/c1-20-21(2)34(18-22-11-7-6-8-12-22)27-25(20)17-26(29(35)32-30(3,4)5)31-28(27)33-16-15-23-13-9-10-14-24(23)19-33/h6-14,17H,15-16,18-19H2,1-5H3,(H,32,35)
InChIKeyIHMXEAKYLXBXQT-UHFFFAOYSA-N
XLogP5.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 67142774
[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
CID 67143448
[1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate
CID 67142776
7-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-hydroxyethyl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 67142351
methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate
CID 67142772
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone
CID 67141082
7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 67142551
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone;hydrochloride
CID 67141081
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone
CID 67141243
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 67141066
cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone
CID 67142304
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine
CID 67141855

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 67142593) is 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nc(C(=O)NC(C)(C)C)cc12.
What is the InChIKey of 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is IHMXEAKYLXBXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-20-21(2)34(18-22-11-7-6-8-12-22)27-25(20)17-26(29(35)32-30(3,4)5)31-28(27)33-16-15-23-13-9-10-14-24(23)19-33/h6-14,17H,15-16,18-19H2,1-5H3,(H,32,35).
What are the key properties of 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide?
1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 67142593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).