N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

C26H22ClN3O — CID 143708996

IUPACN-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C26H22ClN3O/c27-20-6-4-7-21(15-20)29-26(31)24-9-3-5-18-16-30(14-12-22(18)24)17-19-11-13-28-25-10-2-1-8-23(19)25/h1-11,13,15H,12,14,16-17H2,(H,29,31)
InChIKeyZZKDXYZKTBCREM-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.70
Rot. Bonds4

About N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 143708996) has the molecular formula C26H22ClN3O and a molecular weight of 427.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID143708996
Molecular FormulaC26H22ClN3O
Molecular Weight427.94 g/mol
Exact Mass427.15
IUPAC NameN-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C26H22ClN3O/c27-20-6-4-7-21(15-20)29-26(31)24-9-3-5-18-16-30(14-12-22(18)24)17-19-11-13-28-25-10-2-1-8-23(19)25/h1-11,13,15H,12,14,16-17H2,(H,29,31)
InChIKeyZZKDXYZKTBCREM-UHFFFAOYSA-N
XLogP5.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 24958482
2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 69047243
1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 24959200
N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 143709007
1-(quinolin-4-ylmethyl)piperidin-4-one
CID 79235169
2-[2-[(3-chlorophenyl)carbamoyl]phenyl]acetate
CID 7009272
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
N-(3-chlorophenyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 22195134
N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174520
2-chloro-5-(quinoline-5-carbonylamino)benzoic acid
CID 146600948
2-amino-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 62155044
N-[2-[(3-chlorophenyl)carbamoyl]phenyl]pyridine-4-carboxamide
CID 167800033

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 143708996) is N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is O=C(Nc1cccc(Cl)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2.
What is the InChIKey of N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is ZZKDXYZKTBCREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O/c27-20-6-4-7-21(15-20)29-26(31)24-9-3-5-18-16-30(14-12-22(18)24)17-19-11-13-28-25-10-2-1-8-23(19)25/h1-11,13,15H,12,14,16-17H2,(H,29,31).
What are the key properties of N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 143708996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).