CID 139431181

C26H28N4O — CID 139431181

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=CC(N)=N2)[C@@]2(CC[C@@H](OC)C(C)C2)C3)c1
InChIInChI=1S/C26H28N4O/c1-4-5-18-10-21(15-28-14-18)19-6-7-20-13-25(9-8-23(31-3)17(2)12-25)26(22(20)11-19)29-16-24(27)30-26/h6-7,10-11,14-17,23H,8-9,12-13H2,1-3H3,(H2,27,30)/t17?,23-,25-,26+/m1/s1
InChIKeyAJUIGPKRCPJZGZ-IZDZTDLVSA-N
MW412.54 g/mol
LogP4.09
Rot. Bonds2

About CID 139431181

CID 139431181 (PubChem CID 139431181) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol.

Molecular Properties

Compound NameCID 139431181
PubChem CID139431181
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=CC(N)=N2)[C@@]2(CC[C@@H](OC)C(C)C2)C3)c1
InChIInChI=1S/C26H28N4O/c1-4-5-18-10-21(15-28-14-18)19-6-7-20-13-25(9-8-23(31-3)17(2)12-25)26(22(20)11-19)29-16-24(27)30-26/h6-7,10-11,14-17,23H,8-9,12-13H2,1-3H3,(H2,27,30)/t17?,23-,25-,26+/m1/s1
InChIKeyAJUIGPKRCPJZGZ-IZDZTDLVSA-N
XLogP4.09
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.09
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 140897845
CID 140897845
6'-(5-Chloropyridin-3-yl)-4-(difluoromethyl)-5-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine
CID 86692168
CID 158314859
CID 158314859
3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
CID 130444127
CID 145059157
CID 145059157
CID 118592409
CID 118592409
CID 174011226
CID 174011226
CID 57386920
CID 57386920
CID 140897870
CID 140897870
2-(1,4-dimethylcyclohexyl)-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-4-amine
CID 129193955
CID 140897852
CID 140897852
CID 140897865
CID 140897865

Frequently Asked Questions

What is the IUPAC name of CID 139431181?
The IUPAC name of CID 139431181 (CID 139431181) is not available.
What is the SMILES notation for CID 139431181?
The canonical SMILES for CID 139431181 is CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=CC(N)=N2)[C@@]2(CC[C@@H](OC)C(C)C2)C3)c1.
What is the InChIKey of CID 139431181?
The InChIKey is AJUIGPKRCPJZGZ-IZDZTDLVSA-N. The full InChI is InChI=1S/C26H28N4O/c1-4-5-18-10-21(15-28-14-18)19-6-7-20-13-25(9-8-23(31-3)17(2)12-25)26(22(20)11-19)29-16-24(27)30-26/h6-7,10-11,14-17,23H,8-9,12-13H2,1-3H3,(H2,27,30)/t17?,23-,25-,26+/m1/s1.
What are the key properties of CID 139431181?
CID 139431181 has a molecular weight of 412.54 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139431181 is sourced from PubChem (CID 139431181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).