N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C28H32ClN3O2 — CID 51362600

IUPACN-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C28H32ClN3O2/c1-30(2)14-15-31(18-21-8-4-3-5-9-21)28(34)26-17-22-10-6-7-11-23(22)19-32(26)20-24-16-25(29)12-13-27(24)33/h3-13,16,26,33H,14-15,17-20H2,1-2H3
InChIKeySLABURKOEDITOH-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.56
Rot. Bonds8

About N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 51362600) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID51362600
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC NameN-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C28H32ClN3O2/c1-30(2)14-15-31(18-21-8-4-3-5-9-21)28(34)26-17-22-10-6-7-11-23(22)19-32(26)20-24-16-25(29)12-13-27(24)33/h3-13,16,26,33H,14-15,17-20H2,1-2H3
InChIKeySLABURKOEDITOH-UHFFFAOYSA-N
XLogP4.56
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 51362600) is N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)CCN(Cc1ccccc1)C(=O)C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O.
What is the InChIKey of N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SLABURKOEDITOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-30(2)14-15-31(18-21-8-4-3-5-9-21)28(34)26-17-22-10-6-7-11-23(22)19-32(26)20-24-16-25(29)12-13-27(24)33/h3-13,16,26,33H,14-15,17-20H2,1-2H3.
What are the key properties of N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 478.04 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51362600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).