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

C30H31N3O — CID 24958482

IUPACN-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc3c2CCN(Cc2ccnc4ccccc24)C3)cc1
InChIInChI=1S/C30H31N3O/c1-30(2,3)23-11-13-24(14-12-23)32-29(34)27-9-6-7-21-19-33(18-16-25(21)27)20-22-15-17-31-28-10-5-4-8-26(22)28/h4-15,17H,16,18-20H2,1-3H3,(H,32,34)
InChIKeySVELZAVYKTYQGE-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.34
Rot. Bonds4

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

N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24958482) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24958482
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC NameN-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc3c2CCN(Cc2ccnc4ccccc24)C3)cc1
InChIInChI=1S/C30H31N3O/c1-30(2,3)23-11-13-24(14-12-23)32-29(34)27-9-6-7-21-19-33(18-16-25(21)27)20-22-15-17-31-28-10-5-4-8-26(22)28/h4-15,17H,16,18-20H2,1-3H3,(H,32,34)
InChIKeySVELZAVYKTYQGE-UHFFFAOYSA-N
XLogP6.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24958482) is N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cccc3c2CCN(Cc2ccnc4ccccc24)C3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is SVELZAVYKTYQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c1-30(2,3)23-11-13-24(14-12-23)32-29(34)27-9-6-7-21-19-33(18-16-25(21)27)20-22-15-17-31-28-10-5-4-8-26(22)28/h4-15,17H,16,18-20H2,1-3H3,(H,32,34).
What are the key properties of N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24958482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).