CID 58197924

C29H31N3O2 — CID 58197924

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(Cc2ccccc2)C1=O
InChIInChI=1S/C29H31N3O2/c1-34-24-13-15-28(16-14-24)18-23-12-11-21(10-9-20-7-8-20)17-25(23)29(28)26(33)32(27(30)31-29)19-22-5-3-2-4-6-22/h2-6,11-12,17,20,24H,7-8,13-16,18-19H2,1H3,(H2,30,31)/t24?,28?,29-/m0/s1
InChIKeyOCJUCBYTOAXWSR-KEEXFBPLSA-N
MW453.59 g/mol
LogP4.13
Rot. Bonds3

About CID 58197924

CID 58197924 (PubChem CID 58197924) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol.

Molecular Properties

Compound NameCID 58197924
PubChem CID58197924
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(Cc2ccccc2)C1=O
InChIInChI=1S/C29H31N3O2/c1-34-24-13-15-28(16-14-24)18-23-12-11-21(10-9-20-7-8-20)17-25(23)29(28)26(33)32(27(30)31-29)19-22-5-3-2-4-6-22/h2-6,11-12,17,20,24H,7-8,13-16,18-19H2,1H3,(H2,30,31)/t24?,28?,29-/m0/s1
InChIKeyOCJUCBYTOAXWSR-KEEXFBPLSA-N
XLogP4.13
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.13
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 58197924?
The IUPAC name of CID 58197924 (CID 58197924) is not available.
What is the SMILES notation for CID 58197924?
The canonical SMILES for CID 58197924 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(Cc2ccccc2)C1=O.
What is the InChIKey of CID 58197924?
The InChIKey is OCJUCBYTOAXWSR-KEEXFBPLSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-34-24-13-15-28(16-14-24)18-23-12-11-21(10-9-20-7-8-20)17-25(23)29(28)26(33)32(27(30)31-29)19-22-5-3-2-4-6-22/h2-6,11-12,17,20,24H,7-8,13-16,18-19H2,1H3,(H2,30,31)/t24?,28?,29-/m0/s1.
What are the key properties of CID 58197924?
CID 58197924 has a molecular weight of 453.59 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197924 is sourced from PubChem (CID 58197924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).