5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H22ClN5O — CID 66648069

IUPAC5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(-c3ncc(-c4ccccc4)[nH]3)c2)C1
InChIInChI=1S/C25H22ClN5O/c26-21-10-9-18(13-20(21)24-28-14-23(30-24)16-5-2-1-3-6-16)29-22-8-4-7-17-15-31(25(27)32)12-11-19(17)22/h1-10,13-14,29H,11-12,15H2,(H2,27,32)(H,28,30)
InChIKeyARKGOTMTVDTWNP-UHFFFAOYSA-N
MW443.94 g/mol
LogP5.58
Rot. Bonds4

About 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 66648069) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID66648069
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(-c3ncc(-c4ccccc4)[nH]3)c2)C1
InChIInChI=1S/C25H22ClN5O/c26-21-10-9-18(13-20(21)24-28-14-23(30-24)16-5-2-1-3-6-16)29-22-8-4-7-17-15-31(25(27)32)12-11-19(17)22/h1-10,13-14,29H,11-12,15H2,(H2,27,32)(H,28,30)
InChIKeyARKGOTMTVDTWNP-UHFFFAOYSA-N
XLogP5.58
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 66648069) is 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is NC(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(-c3ncc(-c4ccccc4)[nH]3)c2)C1.
What is the InChIKey of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ARKGOTMTVDTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c26-21-10-9-18(13-20(21)24-28-14-23(30-24)16-5-2-1-3-6-16)29-22-8-4-7-17-15-31(25(27)32)12-11-19(17)22/h1-10,13-14,29H,11-12,15H2,(H2,27,32)(H,28,30).
What are the key properties of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 66648069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).