4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine

C27H34BrN3O4 — CID 144606641

IUPAC4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine
SMILESCC1(C)CN(C(=O)C2CCCCC2)C(C(=O)Nc2ccc(C(=O)O)cc2)c2cccc(Br)c21.CN
InChIInChI=1S/C26H29BrN2O4.CH5N/c1-26(2)15-29(24(31)16-7-4-3-5-8-16)22(19-9-6-10-20(27)21(19)26)23(30)28-18-13-11-17(12-14-18)25(32)33;1-2/h6,9-14,16,22H,3-5,7-8,15H2,1-2H3,(H,28,30)(H,32,33);2H2,1H3
InChIKeyVVMJTUUEZBQZJB-UHFFFAOYSA-N
MW544.49 g/mol
LogP5.10
Rot. Bonds4

About 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine

4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine (PubChem CID 144606641) has the molecular formula C27H34BrN3O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine.

Molecular Properties

Compound Name4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine
PubChem CID144606641
Molecular FormulaC27H34BrN3O4
Molecular Weight544.49 g/mol
Exact Mass543.17
IUPAC Name4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine
SMILESCC1(C)CN(C(=O)C2CCCCC2)C(C(=O)Nc2ccc(C(=O)O)cc2)c2cccc(Br)c21.CN
InChIInChI=1S/C26H29BrN2O4.CH5N/c1-26(2)15-29(24(31)16-7-4-3-5-8-16)22(19-9-6-10-20(27)21(19)26)23(30)28-18-13-11-17(12-14-18)25(32)33;1-2/h6,9-14,16,22H,3-5,7-8,15H2,1-2H3,(H,28,30)(H,32,33);2H2,1H3
InChIKeyVVMJTUUEZBQZJB-UHFFFAOYSA-N
XLogP5.10
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine?
The IUPAC name of 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine (CID 144606641) is 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine.
What is the SMILES notation for 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine?
The canonical SMILES for 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine is CC1(C)CN(C(=O)C2CCCCC2)C(C(=O)Nc2ccc(C(=O)O)cc2)c2cccc(Br)c21.CN.
What is the InChIKey of 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine?
The InChIKey is VVMJTUUEZBQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4.CH5N/c1-26(2)15-29(24(31)16-7-4-3-5-8-16)22(19-9-6-10-20(27)21(19)26)23(30)28-18-13-11-17(12-14-18)25(32)33;1-2/h6,9-14,16,22H,3-5,7-8,15H2,1-2H3,(H,28,30)(H,32,33);2H2,1H3.
What are the key properties of 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine?
4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine has a molecular weight of 544.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(cyclohexanecarbonyl)-4,4-dimethyl-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid;methanamine is sourced from PubChem (CID 144606641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).