CID 76722202

C30H33N3O2 — CID 76722202

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C30H33N3O2/c1-20(23-6-4-3-5-7-23)33-27(34)30(32-28(33)31)26-18-22(11-10-21-8-9-21)12-13-24(26)19-29(30)16-14-25(35-2)15-17-29/h3-7,12-13,18,20-21,25H,8-9,14-17,19H2,1-2H3,(H2,31,32)
InChIKeyYHYFQAOBRDDGNM-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.69
Rot. Bonds3

About CID 76722202

CID 76722202 (PubChem CID 76722202) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol.

Molecular Properties

Compound NameCID 76722202
PubChem CID76722202
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C30H33N3O2/c1-20(23-6-4-3-5-7-23)33-27(34)30(32-28(33)31)26-18-22(11-10-21-8-9-21)12-13-24(26)19-29(30)16-14-25(35-2)15-17-29/h3-7,12-13,18,20-21,25H,8-9,14-17,19H2,1-2H3,(H2,31,32)
InChIKeyYHYFQAOBRDDGNM-UHFFFAOYSA-N
XLogP4.69
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 76722202?
The IUPAC name of CID 76722202 (CID 76722202) is not available.
What is the SMILES notation for CID 76722202?
The canonical SMILES for CID 76722202 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(C(C)c2ccccc2)C1=O.
What is the InChIKey of CID 76722202?
The InChIKey is YHYFQAOBRDDGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20(23-6-4-3-5-7-23)33-27(34)30(32-28(33)31)26-18-22(11-10-21-8-9-21)12-13-24(26)19-29(30)16-14-25(35-2)15-17-29/h3-7,12-13,18,20-21,25H,8-9,14-17,19H2,1-2H3,(H2,31,32).
What are the key properties of CID 76722202?
CID 76722202 has a molecular weight of 467.61 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 76722202 is sourced from PubChem (CID 76722202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).