6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C18H17ClN4O — CID 166362984

IUPAC6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3c[nH]c4nc(Cl)ccc34)cc2C1
InChIInChI=1S/C18H17ClN4O/c1-23-7-6-11-2-3-13(8-12(11)10-23)21-18(24)15-9-20-17-14(15)4-5-16(19)22-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24)
InChIKeyGUGWIZUCUNEGPB-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.46
Rot. Bonds2

About 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 166362984) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID166362984
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3c[nH]c4nc(Cl)ccc34)cc2C1
InChIInChI=1S/C18H17ClN4O/c1-23-7-6-11-2-3-13(8-12(11)10-23)21-18(24)15-9-20-17-14(15)4-5-16(19)22-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24)
InChIKeyGUGWIZUCUNEGPB-UHFFFAOYSA-N
XLogP3.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166362983
2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597780
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
2-bromo-5-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597747
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 10066617
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(trifluoromethoxy)benzamide
CID 70206950
2-methyl-N-(2-methyl-1,3-dihydroisoindol-5-yl)-1,3-thiazole-4-carboxamide
CID 110465368
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 66676066
3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2-oxazole-5-carboxamide
CID 22597836
2-(2-methyl-3H-benzimidazol-5-yl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 139894610
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 166362984) is 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is CN1CCc2ccc(NC(=O)c3c[nH]c4nc(Cl)ccc34)cc2C1.
What is the InChIKey of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is GUGWIZUCUNEGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-23-7-6-11-2-3-13(8-12(11)10-23)21-18(24)15-9-20-17-14(15)4-5-16(19)22-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24).
What are the key properties of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 166362984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).