4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine

C26H37N3O3 — CID 143769590

IUPAC4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine
SMILESC=C[C@H]1C[C@@H](n2c(=O)c(C(=O)O)nc3ccccc32)CC(C)(C)C1.CCCC/C=C\CN
InChIInChI=1S/C19H22N2O3.C7H15N/c1-4-12-9-13(11-19(2,3)10-12)21-15-8-6-5-7-14(15)20-16(17(21)22)18(23)24;1-2-3-4-5-6-7-8/h4-8,12-13H,1,9-11H2,2-3H3,(H,23,24);5-6H,2-4,7-8H2,1H3/b;6-5-/t12-,13+;/m0./s1
InChIKeyXMDHGQWOSDIKNQ-SOQIVQLSSA-N
MW439.60 g/mol
LogP5.34
Rot. Bonds7

About 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine

4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine (PubChem CID 143769590) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine.

Molecular Properties

Compound Name4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine
PubChem CID143769590
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine
SMILESC=C[C@H]1C[C@@H](n2c(=O)c(C(=O)O)nc3ccccc32)CC(C)(C)C1.CCCC/C=C\CN
InChIInChI=1S/C19H22N2O3.C7H15N/c1-4-12-9-13(11-19(2,3)10-12)21-15-8-6-5-7-14(15)20-16(17(21)22)18(23)24;1-2-3-4-5-6-7-8/h4-8,12-13H,1,9-11H2,2-3H3,(H,23,24);5-6H,2-4,7-8H2,1H3/b;6-5-/t12-,13+;/m0./s1
InChIKeyXMDHGQWOSDIKNQ-SOQIVQLSSA-N
XLogP5.34
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine?
The IUPAC name of 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine (CID 143769590) is 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine.
What is the SMILES notation for 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine?
The canonical SMILES for 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine is C=C[C@H]1C[C@@H](n2c(=O)c(C(=O)O)nc3ccccc32)CC(C)(C)C1.CCCC/C=C\CN.
What is the InChIKey of 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine?
The InChIKey is XMDHGQWOSDIKNQ-SOQIVQLSSA-N. The full InChI is InChI=1S/C19H22N2O3.C7H15N/c1-4-12-9-13(11-19(2,3)10-12)21-15-8-6-5-7-14(15)20-16(17(21)22)18(23)24;1-2-3-4-5-6-7-8/h4-8,12-13H,1,9-11H2,2-3H3,(H,23,24);5-6H,2-4,7-8H2,1H3/b;6-5-/t12-,13+;/m0./s1.
What are the key properties of 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine?
4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine has a molecular weight of 439.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine is sourced from PubChem (CID 143769590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).