1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one

C23H29ClN2O — CID 54406482

IUPAC1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCC(C)N(CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)C(C)C
InChIInChI=1S/C23H29ClN2O/c1-15(2)26(16(3)4)14-13-21-19-7-5-6-8-20(19)22(25-23(21)27)17-9-11-18(24)12-10-17/h5-12,15-16,21-22H,13-14H2,1-4H3,(H,25,27)
InChIKeyVRBBNFKQNBZING-UHFFFAOYSA-N
MW384.95 g/mol
LogP5.15
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one

1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 54406482) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID54406482
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCC(C)N(CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)C(C)C
InChIInChI=1S/C23H29ClN2O/c1-15(2)26(16(3)4)14-13-21-19-7-5-6-8-20(19)22(25-23(21)27)17-9-11-18(24)12-10-17/h5-12,15-16,21-22H,13-14H2,1-4H3,(H,25,27)
InChIKeyVRBBNFKQNBZING-UHFFFAOYSA-N
XLogP5.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 54406482) is 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one is CC(C)N(CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is VRBBNFKQNBZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-15(2)26(16(3)4)14-13-21-19-7-5-6-8-20(19)22(25-23(21)27)17-9-11-18(24)12-10-17/h5-12,15-16,21-22H,13-14H2,1-4H3,(H,25,27).
What are the key properties of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 384.95 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 54406482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).