CID 57387166

C27H30N4O — CID 57387166

IUPAC—
SMILESCCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C27H30N4O/c1-4-5-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(32-3)10-12-26)27(24(21)14-20)30-18(2)25(28)31-27/h7-8,13-14,16-17,23H,4,9-12,15H2,1-3H3,(H2,28,31)
InChIKeyOYVJXWZSTBCONR-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.63
Rot. Bonds2

About CID 57387166

CID 57387166 (PubChem CID 57387166) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol.

Molecular Properties

Compound NameCID 57387166
PubChem CID57387166
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name—
SMILESCCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C27H30N4O/c1-4-5-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(32-3)10-12-26)27(24(21)14-20)30-18(2)25(28)31-27/h7-8,13-14,16-17,23H,4,9-12,15H2,1-3H3,(H2,28,31)
InChIKeyOYVJXWZSTBCONR-UHFFFAOYSA-N
XLogP4.63
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57387166?
The IUPAC name of CID 57387166 (CID 57387166) is not available.
What is the SMILES notation for CID 57387166?
The canonical SMILES for CID 57387166 is CCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 57387166?
The InChIKey is OYVJXWZSTBCONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-4-5-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(32-3)10-12-26)27(24(21)14-20)30-18(2)25(28)31-27/h7-8,13-14,16-17,23H,4,9-12,15H2,1-3H3,(H2,28,31).
What are the key properties of CID 57387166?
CID 57387166 has a molecular weight of 426.56 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57387166 is sourced from PubChem (CID 57387166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).