N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H19ClN2O3 — CID 12002499

IUPACN-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H19ClN2O3/c19-15-3-1-12(2-4-15)5-7-20-18(24)21-8-6-13-9-16(22)17(23)10-14(13)11-21/h1-4,9-10,22-23H,5-8,11H2,(H,20,24)
InChIKeyBEVKMBYRCPSWIG-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.06
Rot. Bonds3

About N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 12002499) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID12002499
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H19ClN2O3/c19-15-3-1-12(2-4-15)5-7-20-18(24)21-8-6-13-9-16(22)17(23)10-14(13)11-21/h1-4,9-10,22-23H,5-8,11H2,(H,20,24)
InChIKeyBEVKMBYRCPSWIG-UHFFFAOYSA-N
XLogP3.06
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11246492
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 58602674
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97248642
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
2-[1-[2-(4-chlorophenyl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116682965
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113109947
N-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108891864
7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11474688
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119549138

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 12002499) is N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NCCc1ccc(Cl)cc1)N1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BEVKMBYRCPSWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-15-3-1-12(2-4-15)5-7-20-18(24)21-8-6-13-9-16(22)17(23)10-14(13)11-21/h1-4,9-10,22-23H,5-8,11H2,(H,20,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 346.81 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 12002499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).