CID 73331486

C25H32N4O4 — CID 73331486

IUPAC—
SMILESCC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O
InChIInChI=1S/C25H32N4O4/c1-3-17-10-24(9-15(2)21(17)30)11-18-5-4-16(12-26)8-20(18)25(24)22(31)29(23(27)28-25)13-19-14-32-6-7-33-19/h4-5,8,15,17,19,21,30H,3,6-7,9-11,13-14H2,1-2H3,(H2,27,28)/t15-,17+,19-,21+,24+,25+/m0/s1
InChIKeyCFCBEKLZPVRDQH-PZCOOVOTSA-N
MW452.56 g/mol
LogP1.69
Rot. Bonds3

About CID 73331486

CID 73331486 (PubChem CID 73331486) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol.

Molecular Properties

Compound NameCID 73331486
PubChem CID73331486
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name—
SMILESCC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O
InChIInChI=1S/C25H32N4O4/c1-3-17-10-24(9-15(2)21(17)30)11-18-5-4-16(12-26)8-20(18)25(24)22(31)29(23(27)28-25)13-19-14-32-6-7-33-19/h4-5,8,15,17,19,21,30H,3,6-7,9-11,13-14H2,1-2H3,(H2,27,28)/t15-,17+,19-,21+,24+,25+/m0/s1
InChIKeyCFCBEKLZPVRDQH-PZCOOVOTSA-N
XLogP1.69
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 73331486?
The IUPAC name of CID 73331486 (CID 73331486) is not available.
What is the SMILES notation for CID 73331486?
The canonical SMILES for CID 73331486 is CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O.
What is the InChIKey of CID 73331486?
The InChIKey is CFCBEKLZPVRDQH-PZCOOVOTSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-3-17-10-24(9-15(2)21(17)30)11-18-5-4-16(12-26)8-20(18)25(24)22(31)29(23(27)28-25)13-19-14-32-6-7-33-19/h4-5,8,15,17,19,21,30H,3,6-7,9-11,13-14H2,1-2H3,(H2,27,28)/t15-,17+,19-,21+,24+,25+/m0/s1.
What are the key properties of CID 73331486?
CID 73331486 has a molecular weight of 452.56 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73331486 is sourced from PubChem (CID 73331486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).