2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid

C37H37N3O5 — CID 139312393

IUPAC2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid
SMILESCCCn1c(-c2ccccc2C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C37H37N3O5/c1-5-19-40-30-15-14-25(35(44)45)21-29(30)38-32(40)26-8-6-7-9-27(26)33(41)39-20-17-31-36(2,3)28(16-18-37(31,4)22-39)23-10-12-24(13-11-23)34(42)43/h6-17,21H,5,18-20,22H2,1-4H3,(H,42,43)(H,44,45)/t37-/m1/s1
InChIKeyQBFIHYYXDXMONO-DIPNUNPCSA-N
MW603.72 g/mol
LogP7.41
Rot. Bonds7

About 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid

2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid (PubChem CID 139312393) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid
PubChem CID139312393
Molecular FormulaC37H37N3O5
Molecular Weight603.72 g/mol
Exact Mass603.27
IUPAC Name2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid
SMILESCCCn1c(-c2ccccc2C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C37H37N3O5/c1-5-19-40-30-15-14-25(35(44)45)21-29(30)38-32(40)26-8-6-7-9-27(26)33(41)39-20-17-31-36(2,3)28(16-18-37(31,4)22-39)23-10-12-24(13-11-23)34(42)43/h6-17,21H,5,18-20,22H2,1-4H3,(H,42,43)(H,44,45)/t37-/m1/s1
InChIKeyQBFIHYYXDXMONO-DIPNUNPCSA-N
XLogP7.41
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid (CID 139312393) is 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid is CCCn1c(-c2ccccc2C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid?
The InChIKey is QBFIHYYXDXMONO-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H37N3O5/c1-5-19-40-30-15-14-25(35(44)45)21-29(30)38-32(40)26-8-6-7-9-27(26)33(41)39-20-17-31-36(2,3)28(16-18-37(31,4)22-39)23-10-12-24(13-11-23)34(42)43/h6-17,21H,5,18-20,22H2,1-4H3,(H,42,43)(H,44,45)/t37-/m1/s1.
What are the key properties of 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid?
2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid has a molecular weight of 603.72 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 139312393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).