CID 58197501

C28H34N4O2 — CID 58197501

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2ccccn2)C1=O
InChIInChI=1S/C28H34N4O2/c1-34-23-11-13-27(14-12-23)17-21-10-9-20(8-7-19-5-6-19)16-24(21)28(27)25(33)32(26(29)31-28)18-22-4-2-3-15-30-22/h2-4,9-10,15-16,19,23H,5-8,11-14,17-18H2,1H3,(H2,29,31)
InChIKeyGMRAAWWRBRNSQO-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.11
Rot. Bonds6

About CID 58197501

CID 58197501 (PubChem CID 58197501) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol.

Molecular Properties

Compound NameCID 58197501
PubChem CID58197501
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2ccccn2)C1=O
InChIInChI=1S/C28H34N4O2/c1-34-23-11-13-27(14-12-23)17-21-10-9-20(8-7-19-5-6-19)16-24(21)28(27)25(33)32(26(29)31-28)18-22-4-2-3-15-30-22/h2-4,9-10,15-16,19,23H,5-8,11-14,17-18H2,1H3,(H2,29,31)
InChIKeyGMRAAWWRBRNSQO-UHFFFAOYSA-N
XLogP4.11
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58197501?
The IUPAC name of CID 58197501 (CID 58197501) is not available.
What is the SMILES notation for CID 58197501?
The canonical SMILES for CID 58197501 is COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2ccccn2)C1=O.
What is the InChIKey of CID 58197501?
The InChIKey is GMRAAWWRBRNSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-34-23-11-13-27(14-12-23)17-21-10-9-20(8-7-19-5-6-19)16-24(21)28(27)25(33)32(26(29)31-28)18-22-4-2-3-15-30-22/h2-4,9-10,15-16,19,23H,5-8,11-14,17-18H2,1H3,(H2,29,31).
What are the key properties of CID 58197501?
CID 58197501 has a molecular weight of 458.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197501 is sourced from PubChem (CID 58197501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).