CID 58197577

C28H36N4O2 — CID 58197577

IUPAC—
SMILESCCCc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C28H36N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,5-6,9-12,15H2,1-4H3,(H2,29,31)
InChIKeyKAULZVPKKHLULA-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.59
Rot. Bonds5

About CID 58197577

CID 58197577 (PubChem CID 58197577) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol.

Molecular Properties

Compound NameCID 58197577
PubChem CID58197577
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name—
SMILESCCCc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C28H36N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,5-6,9-12,15H2,1-4H3,(H2,29,31)
InChIKeyKAULZVPKKHLULA-UHFFFAOYSA-N
XLogP4.59
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58197577?
The IUPAC name of CID 58197577 (CID 58197577) is not available.
What is the SMILES notation for CID 58197577?
The canonical SMILES for CID 58197577 is CCCc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 58197577?
The InChIKey is KAULZVPKKHLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,5-6,9-12,15H2,1-4H3,(H2,29,31).
What are the key properties of CID 58197577?
CID 58197577 has a molecular weight of 460.62 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197577 is sourced from PubChem (CID 58197577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).