CID 174855480

C33H32ClN5O2 — CID 174855480

IUPAC—
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.NCl
InChIInChI=1S/C33H30N4O2.ClH2N/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-2/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);2H2
InChIKeyBAGSMAXYQHSZME-UHFFFAOYSA-N
MW566.11 g/mol
LogP7.36
Rot. Bonds7

About CID 174855480

CID 174855480 (PubChem CID 174855480) has the molecular formula C33H32ClN5O2 and a molecular weight of 566.11 g/mol.

Molecular Properties

Compound NameCID 174855480
PubChem CID174855480
Molecular FormulaC33H32ClN5O2
Molecular Weight566.11 g/mol
Exact Mass565.22
IUPAC Name—
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.NCl
InChIInChI=1S/C33H30N4O2.ClH2N/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-2/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);2H2
InChIKeyBAGSMAXYQHSZME-UHFFFAOYSA-N
XLogP7.36
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
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Frequently Asked Questions

What is the IUPAC name of CID 174855480?
The IUPAC name of CID 174855480 (CID 174855480) is not available.
What is the SMILES notation for CID 174855480?
The canonical SMILES for CID 174855480 is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.NCl.
What is the InChIKey of CID 174855480?
The InChIKey is BAGSMAXYQHSZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2.ClH2N/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-2/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);2H2.
What are the key properties of CID 174855480?
CID 174855480 has a molecular weight of 566.11 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174855480 is sourced from PubChem (CID 174855480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).