4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid

C36H38N4O4 — CID 129012574

IUPAC4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC1(C)Cc2c(-c3ccc4ncccc4c3)cccc2C(C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)C1CCC(CN)CC1
InChIInChI=1S/C36H38N4O4/c1-36(2)20-30-28(25-14-17-31-26(19-25)5-4-18-38-31)6-3-7-29(30)32(33(41)39-27-15-12-24(13-16-27)35(43)44)40(36)34(42)23-10-8-22(21-37)9-11-23/h3-7,12-19,22-23,32H,8-11,20-21,37H2,1-2H3,(H,39,41)(H,43,44)
InChIKeyKIKYDCVBDJCSRY-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.21
Rot. Bonds6

About 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 129012574) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID129012574
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC1(C)Cc2c(-c3ccc4ncccc4c3)cccc2C(C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)C1CCC(CN)CC1
InChIInChI=1S/C36H38N4O4/c1-36(2)20-30-28(25-14-17-31-26(19-25)5-4-18-38-31)6-3-7-29(30)32(33(41)39-27-15-12-24(13-16-27)35(43)44)40(36)34(42)23-10-8-22(21-37)9-11-23/h3-7,12-19,22-23,32H,8-11,20-21,37H2,1-2H3,(H,39,41)(H,43,44)
InChIKeyKIKYDCVBDJCSRY-UHFFFAOYSA-N
XLogP6.21
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (CID 129012574) is 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is CC1(C)Cc2c(-c3ccc4ncccc4c3)cccc2C(C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)C1CCC(CN)CC1.
What is the InChIKey of 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is KIKYDCVBDJCSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-36(2)20-30-28(25-14-17-31-26(19-25)5-4-18-38-31)6-3-7-29(30)32(33(41)39-27-15-12-24(13-16-27)35(43)44)40(36)34(42)23-10-8-22(21-37)9-11-23/h3-7,12-19,22-23,32H,8-11,20-21,37H2,1-2H3,(H,39,41)(H,43,44).
What are the key properties of 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 590.72 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 129012574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).