2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C30H29NO3 — CID 177372385

IUPAC2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIInChI=1S/C30H29NO3/c1-19-4-6-20(7-5-19)25-12-14-30(2,3)27-11-10-22(17-26(25)27)28(32)31-15-13-21-16-23(29(33)34)8-9-24(21)18-31/h4-12,16-17H,13-15,18H2,1-3H3,(H,33,34)
InChIKeyCILMANZPCMJNIH-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.00
Rot. Bonds3

About 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 177372385) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID177372385
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIInChI=1S/C30H29NO3/c1-19-4-6-20(7-5-19)25-12-14-30(2,3)27-11-10-22(17-26(25)27)28(32)31-15-13-21-16-23(29(33)34)8-9-24(21)18-31/h4-12,16-17H,13-15,18H2,1-3H3,(H,33,34)
InChIKeyCILMANZPCMJNIH-UHFFFAOYSA-N
XLogP6.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 177372385) is 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1.
What is the InChIKey of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is CILMANZPCMJNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-19-4-6-20(7-5-19)25-12-14-30(2,3)27-11-10-22(17-26(25)27)28(32)31-15-13-21-16-23(29(33)34)8-9-24(21)18-31/h4-12,16-17H,13-15,18H2,1-3H3,(H,33,34).
What are the key properties of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 451.57 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 177372385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).