N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C28H24N2O3 — CID 166227047

IUPACN-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIInChI=1S/C28H24N2O3/c1-30-17-23(21-13-7-8-14-22(21)28(30)33)27(32)29-26(19-10-3-2-4-11-19)25-20-12-6-5-9-18(20)15-16-24(25)31/h2-16,23,26,31H,17H2,1H3,(H,29,32)
InChIKeyUOZGJTOTEPPDOJ-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.62
Rot. Bonds4

About N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 166227047) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID166227047
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC NameN-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIInChI=1S/C28H24N2O3/c1-30-17-23(21-13-7-8-14-22(21)28(30)33)27(32)29-26(19-10-3-2-4-11-19)25-20-12-6-5-9-18(20)15-16-24(25)31/h2-16,23,26,31H,17H2,1H3,(H,29,32)
InChIKeyUOZGJTOTEPPDOJ-UHFFFAOYSA-N
XLogP4.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 166227047) is N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1CC(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)c2ccccc2C1=O.
What is the InChIKey of N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UOZGJTOTEPPDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-30-17-23(21-13-7-8-14-22(21)28(30)33)27(32)29-26(19-10-3-2-4-11-19)25-20-12-6-5-9-18(20)15-16-24(25)31/h2-16,23,26,31H,17H2,1H3,(H,29,32).
What are the key properties of N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 166227047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).