1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C22H27N3O3 — CID 665600

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C22H27N3O3/c1-15-8-9-18-17(12-15)13-22(14-24(18)2)19(26)23-21(28)25(20(22)27)11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H,23,26,28)
InChIKeyTYHZKRJCWFNMQA-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.94
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 665600) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID665600
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C22H27N3O3/c1-15-8-9-18-17(12-15)13-22(14-24(18)2)19(26)23-21(28)25(20(22)27)11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H,23,26,28)
InChIKeyTYHZKRJCWFNMQA-UHFFFAOYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 665600) is 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCC2=CCCCC2)C1=O.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is TYHZKRJCWFNMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-8-9-18-17(12-15)13-22(14-24(18)2)19(26)23-21(28)25(20(22)27)11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H,23,26,28).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 381.48 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 665600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).