CID 158314859

C28H34N4O — CID 158314859

IUPAC—
SMILESC.CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C27H30N4O.CH4/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27;/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31);1H4
InChIKeyGODFXWWOCKGKDK-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.26
Rot. Bonds3

About CID 158314859

CID 158314859 (PubChem CID 158314859) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol.

Molecular Properties

Compound NameCID 158314859
PubChem CID158314859
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name—
SMILESC.CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C27H30N4O.CH4/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27;/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31);1H4
InChIKeyGODFXWWOCKGKDK-UHFFFAOYSA-N
XLogP5.26
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 57386920
CID 57386920
3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
CID 130444127
CID 139431181
CID 139431181
CID 118592409
CID 118592409
CID 67979593
CID 67979593
2-(1,4-dimethylcyclohexyl)-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-4-amine
CID 129193955
CID 140897845
CID 140897845
CID 67979498
CID 67979498
CID 145059117
CID 145059117
CID 67979574
CID 67979574
2-[5-(5-chloro-3-pyridinyl)-2-methylphenyl]-5-ethyl-2-(4-methoxycyclohexyl)imidazol-4-amine
CID 129193863
CID 123961266
CID 123961266

Frequently Asked Questions

What is the IUPAC name of CID 158314859?
The IUPAC name of CID 158314859 (CID 158314859) is not available.
What is the SMILES notation for CID 158314859?
The canonical SMILES for CID 158314859 is C.CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 158314859?
The InChIKey is GODFXWWOCKGKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O.CH4/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27;/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31);1H4.
What are the key properties of CID 158314859?
CID 158314859 has a molecular weight of 442.61 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158314859 is sourced from PubChem (CID 158314859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).