CID 71021090

C24H29BN5 — CID 71021090

IUPAC—
SMILESC[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(C#N)CC4)nc(C)nc32)c(C)c1
InChIInChI=1S/C24H29BN5/c1-14-11-20(25-6)12-15(2)22(14)30-17(4)16(3)21-23(27-18(5)28-24(21)30)29-9-7-19(13-26)8-10-29/h11-12,19H,7-10H2,1-6H3
InChIKeyUPTMSIQWEKPGBG-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.08
Rot. Bonds3

About CID 71021090

CID 71021090 (PubChem CID 71021090) has the molecular formula C24H29BN5 and a molecular weight of 398.34 g/mol.

Molecular Properties

Compound NameCID 71021090
PubChem CID71021090
Molecular FormulaC24H29BN5
Molecular Weight398.34 g/mol
Exact Mass398.25
IUPAC Name—
SMILESC[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(C#N)CC4)nc(C)nc32)c(C)c1
InChIInChI=1S/C24H29BN5/c1-14-11-20(25-6)12-15(2)22(14)30-17(4)16(3)21-23(27-18(5)28-24(21)30)29-9-7-19(13-26)8-10-29/h11-12,19H,7-10H2,1-6H3
InChIKeyUPTMSIQWEKPGBG-UHFFFAOYSA-N
XLogP4.08
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 71021090 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 71021090?
The IUPAC name of CID 71021090 (CID 71021090) is not available.
What is the SMILES notation for CID 71021090?
The canonical SMILES for CID 71021090 is C[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(C#N)CC4)nc(C)nc32)c(C)c1.
What is the InChIKey of CID 71021090?
The InChIKey is UPTMSIQWEKPGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BN5/c1-14-11-20(25-6)12-15(2)22(14)30-17(4)16(3)21-23(27-18(5)28-24(21)30)29-9-7-19(13-26)8-10-29/h11-12,19H,7-10H2,1-6H3.
What are the key properties of CID 71021090?
CID 71021090 has a molecular weight of 398.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71021090 is sourced from PubChem (CID 71021090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).