4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C35H34ClFN6O5 — CID 121348854

IUPAC4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C35H34ClFN6O5/c1-40(2)33(45)21-13-16-41(17-14-21)28-7-3-5-25-24(28)15-18-43(31(25)32(44)39-23-11-9-22(10-12-23)35(47)48)34(46)27-19-42(20-38-27)29-8-4-6-26(36)30(29)37/h3-12,19-21,31H,13-18H2,1-2H3,(H,39,44)(H,47,48)/t31-/m0/s1
InChIKeyDUQMUTYXYZUOHC-HKBQPEDESA-N
MW673.15 g/mol
LogP5.05
Rot. Bonds7

About 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348854) has the molecular formula C35H34ClFN6O5 and a molecular weight of 673.15 g/mol. Its IUPAC name is 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121348854
Molecular FormulaC35H34ClFN6O5
Molecular Weight673.15 g/mol
Exact Mass672.23
IUPAC Name4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C35H34ClFN6O5/c1-40(2)33(45)21-13-16-41(17-14-21)28-7-3-5-25-24(28)15-18-43(31(25)32(44)39-23-11-9-22(10-12-23)35(47)48)34(46)27-19-42(20-38-27)29-8-4-6-26(36)30(29)37/h3-12,19-21,31H,13-18H2,1-2H3,(H,39,44)(H,47,48)/t31-/m0/s1
InChIKeyDUQMUTYXYZUOHC-HKBQPEDESA-N
XLogP5.05
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.15
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348854) is 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is DUQMUTYXYZUOHC-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34ClFN6O5/c1-40(2)33(45)21-13-16-41(17-14-21)28-7-3-5-25-24(28)15-18-43(31(25)32(44)39-23-11-9-22(10-12-23)35(47)48)34(46)27-19-42(20-38-27)29-8-4-6-26(36)30(29)37/h3-12,19-21,31H,13-18H2,1-2H3,(H,39,44)(H,47,48)/t31-/m0/s1.
What are the key properties of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 673.15 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).