4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C29H29N3O3 — CID 139312358

IUPAC4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCc1nc2ccncc2cc1C(=O)N1CC=C2C(C)(C)C(c3ccc(C(=O)O)cc3)=CC[C@]2(C)C1
InChIInChI=1S/C29H29N3O3/c1-18-22(15-21-16-30-13-10-24(21)31-18)26(33)32-14-11-25-28(2,3)23(9-12-29(25,4)17-32)19-5-7-20(8-6-19)27(34)35/h5-11,13,15-16H,12,14,17H2,1-4H3,(H,34,35)/t29-/m1/s1
InChIKeyXHMDCDAGRHJBRE-GDLZYMKVSA-N
MW467.57 g/mol
LogP5.54
Rot. Bonds3

About 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312358) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139312358
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCc1nc2ccncc2cc1C(=O)N1CC=C2C(C)(C)C(c3ccc(C(=O)O)cc3)=CC[C@]2(C)C1
InChIInChI=1S/C29H29N3O3/c1-18-22(15-21-16-30-13-10-24(21)31-18)26(33)32-14-11-25-28(2,3)23(9-12-29(25,4)17-32)19-5-7-20(8-6-19)27(34)35/h5-11,13,15-16H,12,14,17H2,1-4H3,(H,34,35)/t29-/m1/s1
InChIKeyXHMDCDAGRHJBRE-GDLZYMKVSA-N
XLogP5.54
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312358) is 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is Cc1nc2ccncc2cc1C(=O)N1CC=C2C(C)(C)C(c3ccc(C(=O)O)cc3)=CC[C@]2(C)C1.
What is the InChIKey of 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is XHMDCDAGRHJBRE-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-18-22(15-21-16-30-13-10-24(21)31-18)26(33)32-14-11-25-28(2,3)23(9-12-29(25,4)17-32)19-5-7-20(8-6-19)27(34)35/h5-11,13,15-16H,12,14,17H2,1-4H3,(H,34,35)/t29-/m1/s1.
What are the key properties of 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).