4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile

C33H30N6O2 — CID 118407352

IUPAC4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)N(C(=O)c4ncc[nH]4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C33H30N6O2/c1-21-19-38(20-22(2)39(21)33(40)32-35-15-16-36-32)26-13-11-25(12-14-26)29-18-37-30-27(5-4-6-28(30)31(29)41-3)24-9-7-23(17-34)8-10-24/h4-16,18,21-22H,19-20H2,1-3H3,(H,35,36)/t21-,22?/m0/s1
InChIKeySITISSIXLPNUJZ-HMTLIYDFSA-N
MW542.64 g/mol
LogP5.91
Rot. Bonds5

About 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407352) has the molecular formula C33H30N6O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407352
Molecular FormulaC33H30N6O2
Molecular Weight542.64 g/mol
Exact Mass542.24
IUPAC Name4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)N(C(=O)c4ncc[nH]4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C33H30N6O2/c1-21-19-38(20-22(2)39(21)33(40)32-35-15-16-36-32)26-13-11-25(12-14-26)29-18-37-30-27(5-4-6-28(30)31(29)41-3)24-9-7-23(17-34)8-10-24/h4-16,18,21-22H,19-20H2,1-3H3,(H,35,36)/t21-,22?/m0/s1
InChIKeySITISSIXLPNUJZ-HMTLIYDFSA-N
XLogP5.91
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407352) is 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3CC(C)N(C(=O)c4ncc[nH]4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is SITISSIXLPNUJZ-HMTLIYDFSA-N. The full InChI is InChI=1S/C33H30N6O2/c1-21-19-38(20-22(2)39(21)33(40)32-35-15-16-36-32)26-13-11-25(12-14-26)29-18-37-30-27(5-4-6-28(30)31(29)41-3)24-9-7-23(17-34)8-10-24/h4-16,18,21-22H,19-20H2,1-3H3,(H,35,36)/t21-,22?/m0/s1.
What are the key properties of 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 542.64 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).