CID 155700921

C26H25N6O2 — CID 155700921

IUPAC—
SMILES[H]/N=C(/C#C/C(=N\[H])c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)C2=C[CH]2)C3)n1)CCCC
InChIInChI=1S/C26H25N6O2/c1-2-3-5-20(27)10-11-21(28)22-6-4-7-24(30-22)31-25(33)23-14-19-16-32(26(34)17-8-9-17)13-12-18(19)15-29-23/h4,6-9,14-15,27-28H,2-3,5,12-13,16H2,1H3,(H,30,31,33)/b27-20+,28-21+
InChIKeyJXEQEXPVODZZCR-KUKFKUQFSA-N
MW453.53 g/mol
LogP3.34
Rot. Bonds7

About CID 155700921

CID 155700921 (PubChem CID 155700921) has the molecular formula C26H25N6O2 and a molecular weight of 453.53 g/mol.

Molecular Properties

Compound NameCID 155700921
PubChem CID155700921
Molecular FormulaC26H25N6O2
Molecular Weight453.53 g/mol
Exact Mass453.20
IUPAC Name—
SMILES[H]/N=C(/C#C/C(=N\[H])c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)C2=C[CH]2)C3)n1)CCCC
InChIInChI=1S/C26H25N6O2/c1-2-3-5-20(27)10-11-21(28)22-6-4-7-24(30-22)31-25(33)23-14-19-16-32(26(34)17-8-9-17)13-12-18(19)15-29-23/h4,6-9,14-15,27-28H,2-3,5,12-13,16H2,1H3,(H,30,31,33)/b27-20+,28-21+
InChIKeyJXEQEXPVODZZCR-KUKFKUQFSA-N
XLogP3.34
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155700921?
The IUPAC name of CID 155700921 (CID 155700921) is not available.
What is the SMILES notation for CID 155700921?
The canonical SMILES for CID 155700921 is [H]/N=C(/C#C/C(=N\[H])c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)C2=C[CH]2)C3)n1)CCCC.
What is the InChIKey of CID 155700921?
The InChIKey is JXEQEXPVODZZCR-KUKFKUQFSA-N. The full InChI is InChI=1S/C26H25N6O2/c1-2-3-5-20(27)10-11-21(28)22-6-4-7-24(30-22)31-25(33)23-14-19-16-32(26(34)17-8-9-17)13-12-18(19)15-29-23/h4,6-9,14-15,27-28H,2-3,5,12-13,16H2,1H3,(H,30,31,33)/b27-20+,28-21+.
What are the key properties of CID 155700921?
CID 155700921 has a molecular weight of 453.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155700921 is sourced from PubChem (CID 155700921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).