1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C29H29ClN4O2 — CID 66648647

IUPAC1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(-c3ncc(-c4ccccc4)[nH]3)c2)C1
InChIInChI=1S/C29H29ClN4O2/c1-29(2,18-35)28(36)34-14-13-22-20(17-34)9-6-10-25(22)32-21-11-12-24(30)23(15-21)27-31-16-26(33-27)19-7-4-3-5-8-19/h3-12,15-16,32,35H,13-14,17-18H2,1-2H3,(H,31,33)
InChIKeyRUOTTWZKZGYXPL-UHFFFAOYSA-N
MW501.03 g/mol
LogP6.04
Rot. Bonds6

About 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 66648647) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID66648647
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC Name1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(-c3ncc(-c4ccccc4)[nH]3)c2)C1
InChIInChI=1S/C29H29ClN4O2/c1-29(2,18-35)28(36)34-14-13-22-20(17-34)9-6-10-25(22)32-21-11-12-24(30)23(15-21)27-31-16-26(33-27)19-7-4-3-5-8-19/h3-12,15-16,32,35H,13-14,17-18H2,1-2H3,(H,31,33)
InChIKeyRUOTTWZKZGYXPL-UHFFFAOYSA-N
XLogP6.04
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 66648647) is 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(-c3ncc(-c4ccccc4)[nH]3)c2)C1.
What is the InChIKey of 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is RUOTTWZKZGYXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-29(2,18-35)28(36)34-14-13-22-20(17-34)9-6-10-25(22)32-21-11-12-24(30)23(15-21)27-31-16-26(33-27)19-7-4-3-5-8-19/h3-12,15-16,32,35H,13-14,17-18H2,1-2H3,(H,31,33).
What are the key properties of 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 501.03 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 66648647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).