CID 118592409

C25H25IN4O2 — CID 118592409

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)C2(CCC(OI)CC2)C3)c1
InChIInChI=1S/C25H25IN4O2/c1-3-4-16-11-19(15-28-14-16)17-5-6-18-13-24(9-7-20(32-26)8-10-24)25(21(18)12-17)22(31)30(2)23(27)29-25/h5-6,11-12,14-15,20H,7-10,13H2,1-2H3,(H2,27,29)
InChIKeyIRGQVUHYLSFXKT-UHFFFAOYSA-N
MW540.41 g/mol
LogP3.95
Rot. Bonds2

About CID 118592409

CID 118592409 (PubChem CID 118592409) has the molecular formula C25H25IN4O2 and a molecular weight of 540.41 g/mol.

Molecular Properties

Compound NameCID 118592409
PubChem CID118592409
Molecular FormulaC25H25IN4O2
Molecular Weight540.41 g/mol
Exact Mass540.10
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)C2(CCC(OI)CC2)C3)c1
InChIInChI=1S/C25H25IN4O2/c1-3-4-16-11-19(15-28-14-16)17-5-6-18-13-24(9-7-20(32-26)8-10-24)25(21(18)12-17)22(31)30(2)23(27)29-25/h5-6,11-12,14-15,20H,7-10,13H2,1-2H3,(H2,27,29)
InChIKeyIRGQVUHYLSFXKT-UHFFFAOYSA-N
XLogP3.95
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 118592456
CID 118592456
CID 58197247
CID 58197247
CID 158314859
CID 158314859
3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
CID 130444127
CID 118592407
CID 118592407
CID 58198178
CID 58198178
CID 146047196
CID 146047196
US9212153, 521a,Ex. 415
CID 58197024
CID 118592465
CID 118592465
CID 118579362
CID 118579362
CID 58197110
CID 58197110
CID 58197369
CID 58197369

Frequently Asked Questions

What is the IUPAC name of CID 118592409?
The IUPAC name of CID 118592409 (CID 118592409) is not available.
What is the SMILES notation for CID 118592409?
The canonical SMILES for CID 118592409 is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)C2(CCC(OI)CC2)C3)c1.
What is the InChIKey of CID 118592409?
The InChIKey is IRGQVUHYLSFXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN4O2/c1-3-4-16-11-19(15-28-14-16)17-5-6-18-13-24(9-7-20(32-26)8-10-24)25(21(18)12-17)22(31)30(2)23(27)29-25/h5-6,11-12,14-15,20H,7-10,13H2,1-2H3,(H2,27,29).
What are the key properties of CID 118592409?
CID 118592409 has a molecular weight of 540.41 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118592409 is sourced from PubChem (CID 118592409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).