CID 67979311

C27H30N4O — CID 67979311

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OCC)CC2)C3)c1
InChIInChI=1S/C27H30N4O/c1-4-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(10-12-26)32-5-2)27(24(21)14-20)30-18(3)25(28)31-27/h7-8,13-14,16-17,23H,5,9-12,15H2,1-3H3,(H2,28,31)
InChIKeyYTYDNLGBBFZDFG-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.63
Rot. Bonds3

About CID 67979311

CID 67979311 (PubChem CID 67979311) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol.

Molecular Properties

Compound NameCID 67979311
PubChem CID67979311
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OCC)CC2)C3)c1
InChIInChI=1S/C27H30N4O/c1-4-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(10-12-26)32-5-2)27(24(21)14-20)30-18(3)25(28)31-27/h7-8,13-14,16-17,23H,5,9-12,15H2,1-3H3,(H2,28,31)
InChIKeyYTYDNLGBBFZDFG-UHFFFAOYSA-N
XLogP4.63
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 67979311?
The IUPAC name of CID 67979311 (CID 67979311) is not available.
What is the SMILES notation for CID 67979311?
The canonical SMILES for CID 67979311 is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OCC)CC2)C3)c1.
What is the InChIKey of CID 67979311?
The InChIKey is YTYDNLGBBFZDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-4-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(10-12-26)32-5-2)27(24(21)14-20)30-18(3)25(28)31-27/h7-8,13-14,16-17,23H,5,9-12,15H2,1-3H3,(H2,28,31).
What are the key properties of CID 67979311?
CID 67979311 has a molecular weight of 426.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67979311 is sourced from PubChem (CID 67979311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).