CID 24892869

C24H32CaN4O6 — CID 24892869

IUPAC—
SMILESCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.[Ca]
InChIInChI=1S/2C12H16N2O3.Ca/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h2*6H,2-5,7H2,1H3,(H2,13,14,15,16,17);
InChIKeyVTWDCFPFEZUVRL-UHFFFAOYSA-N
MW512.62 g/mol
LogP2.12
Rot. Bonds4

About CID 24892869

CID 24892869 (PubChem CID 24892869) has the molecular formula C24H32CaN4O6 and a molecular weight of 512.62 g/mol.

Molecular Properties

Compound NameCID 24892869
PubChem CID24892869
Molecular FormulaC24H32CaN4O6
Molecular Weight512.62 g/mol
Exact Mass512.19
IUPAC Name—
SMILESCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.[Ca]
InChIInChI=1S/2C12H16N2O3.Ca/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h2*6H,2-5,7H2,1H3,(H2,13,14,15,16,17);
InChIKeyVTWDCFPFEZUVRL-UHFFFAOYSA-N
XLogP2.12
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-(cycloocten-1-yl)-4-hydroxycyclohexan-1-one
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[1-(cyclohexen-1-yl)cyclopent-3-en-1-yl]methanamine
CID 116659353
1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
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N-[[1-(cyclohexen-1-yl)cyclopentyl]methyl]ethanamine
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5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315
4-(cyclohexen-1-yl)-3-ethylpiperidin-4-ol
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Frequently Asked Questions

What is the IUPAC name of CID 24892869?
The IUPAC name of CID 24892869 (CID 24892869) is not available.
What is the SMILES notation for CID 24892869?
The canonical SMILES for CID 24892869 is CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.[Ca].
What is the InChIKey of CID 24892869?
The InChIKey is VTWDCFPFEZUVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N2O3.Ca/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h2*6H,2-5,7H2,1H3,(H2,13,14,15,16,17);.
What are the key properties of CID 24892869?
CID 24892869 has a molecular weight of 512.62 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24892869 is sourced from PubChem (CID 24892869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).