CID 178105505

C26H32ClIN6O3 — CID 178105505

IUPAC—
SMILES[2H]C([2H])([2H])N1CCC[C@H]1[C@H](C)n1nc(I)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C26H32ClIN6O3/c1-15(17-8-6-12-33(17)2)34-24-18(22(28)31-34)21(27)29-23(30-24)19-16-7-5-10-25(20(16)37-32-19)9-3-4-11-26(25)35-13-14-36-26/h15,17H,3-14H2,1-2H3/t15-,17-,25-/m0/s1/i2D3
InChIKeyFRVCHMGNPOZFGA-LNGWUIBESA-N
MW641.96 g/mol
LogP5.29
Rot. Bonds4

About CID 178105505

CID 178105505 (PubChem CID 178105505) has the molecular formula C26H32ClIN6O3 and a molecular weight of 641.96 g/mol.

Molecular Properties

Compound NameCID 178105505
PubChem CID178105505
Molecular FormulaC26H32ClIN6O3
Molecular Weight641.96 g/mol
Exact Mass641.15
IUPAC Name—
SMILES[2H]C([2H])([2H])N1CCC[C@H]1[C@H](C)n1nc(I)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C26H32ClIN6O3/c1-15(17-8-6-12-33(17)2)34-24-18(22(28)31-34)21(27)29-23(30-24)19-16-7-5-10-25(20(16)37-32-19)9-3-4-11-26(25)35-13-14-36-26/h15,17H,3-14H2,1-2H3/t15-,17-,25-/m0/s1/i2D3
InChIKeyFRVCHMGNPOZFGA-LNGWUIBESA-N
XLogP5.29
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.96
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 178105505 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 178105505?
The IUPAC name of CID 178105505 (CID 178105505) is not available.
What is the SMILES notation for CID 178105505?
The canonical SMILES for CID 178105505 is [2H]C([2H])([2H])N1CCC[C@H]1[C@H](C)n1nc(I)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21.
What is the InChIKey of CID 178105505?
The InChIKey is FRVCHMGNPOZFGA-LNGWUIBESA-N. The full InChI is InChI=1S/C26H32ClIN6O3/c1-15(17-8-6-12-33(17)2)34-24-18(22(28)31-34)21(27)29-23(30-24)19-16-7-5-10-25(20(16)37-32-19)9-3-4-11-26(25)35-13-14-36-26/h15,17H,3-14H2,1-2H3/t15-,17-,25-/m0/s1/i2D3.
What are the key properties of CID 178105505?
CID 178105505 has a molecular weight of 641.96 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105505 is sourced from PubChem (CID 178105505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).