3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C31H27Cl2N3O2 — CID 168969592

IUPAC3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2
InChIInChI=1S/C31H27Cl2N3O2/c32-22-8-11-24(12-9-22)34-30(37)27-18-29(36-15-4-3-7-28(27)36)26-17-23(33)10-13-25(26)31(38)35-16-14-20-5-1-2-6-21(20)19-35/h1-2,5-6,8-13,17-18H,3-4,7,14-16,19H2,(H,34,37)
InChIKeyYYSRBXXLLPCLMS-UHFFFAOYSA-N
MW544.48 g/mol
LogP7.25
Rot. Bonds4

About 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 168969592) has the molecular formula C31H27Cl2N3O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID168969592
Molecular FormulaC31H27Cl2N3O2
Molecular Weight544.48 g/mol
Exact Mass543.15
IUPAC Name3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2
InChIInChI=1S/C31H27Cl2N3O2/c32-22-8-11-24(12-9-22)34-30(37)27-18-29(36-15-4-3-7-28(27)36)26-17-23(33)10-13-25(26)31(38)35-16-14-20-5-1-2-6-21(20)19-35/h1-2,5-6,8-13,17-18H,3-4,7,14-16,19H2,(H,34,37)
InChIKeyYYSRBXXLLPCLMS-UHFFFAOYSA-N
XLogP7.25
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 168969387
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 168969662
N-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carboxamide
CID 42601276
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55897405
2,4-dichloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943511
(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63155033
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943244
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
(4-chloro-2-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 15942376
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50929198

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 168969592) is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2.
What is the InChIKey of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is YYSRBXXLLPCLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O2/c32-22-8-11-24(12-9-22)34-30(37)27-18-29(36-15-4-3-7-28(27)36)26-17-23(33)10-13-25(26)31(38)35-16-14-20-5-1-2-6-21(20)19-35/h1-2,5-6,8-13,17-18H,3-4,7,14-16,19H2,(H,34,37).
What are the key properties of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 544.48 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 168969592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).