CID 101427809

C36H29N3O2 — CID 101427809

IUPAC—
SMILESCc1ccc([C@@H]2[C@H]3CCCN3[C@]3(c4ccccc4-c4nc5ccccc5nc43)[C@]23COc2ccccc2C3=O)cc1
InChIInChI=1S/C36H29N3O2/c1-22-16-18-23(19-17-22)31-29-14-8-20-39(29)36(35(31)21-41-30-15-7-3-10-25(30)34(35)40)26-11-4-2-9-24(26)32-33(36)38-28-13-6-5-12-27(28)37-32/h2-7,9-13,15-19,29,31H,8,14,20-21H2,1H3/t29-,31-,35-,36+/m1/s1
InChIKeyQXNLOYYDUJEJGN-ADCYQOLDSA-N
MW535.65 g/mol
LogP6.69
Rot. Bonds1

About CID 101427809

CID 101427809 (PubChem CID 101427809) has the molecular formula C36H29N3O2 and a molecular weight of 535.65 g/mol.

Molecular Properties

Compound NameCID 101427809
PubChem CID101427809
Molecular FormulaC36H29N3O2
Molecular Weight535.65 g/mol
Exact Mass535.23
IUPAC Name—
SMILESCc1ccc([C@@H]2[C@H]3CCCN3[C@]3(c4ccccc4-c4nc5ccccc5nc43)[C@]23COc2ccccc2C3=O)cc1
InChIInChI=1S/C36H29N3O2/c1-22-16-18-23(19-17-22)31-29-14-8-20-39(29)36(35(31)21-41-30-15-7-3-10-25(30)34(35)40)26-11-4-2-9-24(26)32-33(36)38-28-13-6-5-12-27(28)37-32/h2-7,9-13,15-19,29,31H,8,14,20-21H2,1H3/t29-,31-,35-,36+/m1/s1
InChIKeyQXNLOYYDUJEJGN-ADCYQOLDSA-N
XLogP6.69
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze CID 101427809 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone
CID 139084211
CID 139224819
CID 139224819
(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
CID 139177650
CID 101205928
CID 101205928
CID 139085462
CID 139085462
CID 11060611
CID 11060611
CID 11729274
CID 11729274
CID 97464375
CID 97464375
CID 102456906
CID 102456906
CID 139224825
CID 139224825
CID 11812335
CID 11812335
CID 73346681
CID 73346681

Frequently Asked Questions

What is the IUPAC name of CID 101427809?
The IUPAC name of CID 101427809 (CID 101427809) is not available.
What is the SMILES notation for CID 101427809?
The canonical SMILES for CID 101427809 is Cc1ccc([C@@H]2[C@H]3CCCN3[C@]3(c4ccccc4-c4nc5ccccc5nc43)[C@]23COc2ccccc2C3=O)cc1.
What is the InChIKey of CID 101427809?
The InChIKey is QXNLOYYDUJEJGN-ADCYQOLDSA-N. The full InChI is InChI=1S/C36H29N3O2/c1-22-16-18-23(19-17-22)31-29-14-8-20-39(29)36(35(31)21-41-30-15-7-3-10-25(30)34(35)40)26-11-4-2-9-24(26)32-33(36)38-28-13-6-5-12-27(28)37-32/h2-7,9-13,15-19,29,31H,8,14,20-21H2,1H3/t29-,31-,35-,36+/m1/s1.
What are the key properties of CID 101427809?
CID 101427809 has a molecular weight of 535.65 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101427809 is sourced from PubChem (CID 101427809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).