CID 67979749

C25H26N4O — CID 67979749

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(O)CC2)C3)c1
InChIInChI=1S/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21?,24?,25-/m0/s1
InChIKeyNVGRJZRZTUKQGI-MTQWGCILSA-N
MW398.51 g/mol
LogP3.58
Rot. Bonds1

About CID 67979749

CID 67979749 (PubChem CID 67979749) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol.

Molecular Properties

Compound NameCID 67979749
PubChem CID67979749
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(O)CC2)C3)c1
InChIInChI=1S/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21?,24?,25-/m0/s1
InChIKeyNVGRJZRZTUKQGI-MTQWGCILSA-N
XLogP3.58
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
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 67979749?
The IUPAC name of CID 67979749 (CID 67979749) is not available.
What is the SMILES notation for CID 67979749?
The canonical SMILES for CID 67979749 is CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(O)CC2)C3)c1.
What is the InChIKey of CID 67979749?
The InChIKey is NVGRJZRZTUKQGI-MTQWGCILSA-N. The full InChI is InChI=1S/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21?,24?,25-/m0/s1.
What are the key properties of CID 67979749?
CID 67979749 has a molecular weight of 398.51 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67979749 is sourced from PubChem (CID 67979749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).