(2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride

C24H37ClN2O3S — CID 52993615

IUPAC(2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride
SMILESCCCCSC1CCCCC1OC(=O)CCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.Cl
InChIInChI=1S/C24H36N2O3S.ClH/c1-2-3-13-30-22-9-5-4-8-21(22)29-24(28)11-12-25-15-18-14-19(17-25)20-7-6-10-23(27)26(20)16-18;/h6-7,10,18-19,21-22H,2-5,8-9,11-17H2,1H3;1H/t18-,19-,21?,22?;/m0./s1
InChIKeyCMSFSLADFKMMER-WPOKCWNCSA-N
MW469.09 g/mol
LogP4.47
Rot. Bonds8

About (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride

(2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride (PubChem CID 52993615) has the molecular formula C24H37ClN2O3S and a molecular weight of 469.09 g/mol. Its IUPAC name is (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride.

Molecular Properties

Compound Name(2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride
PubChem CID52993615
Molecular FormulaC24H37ClN2O3S
Molecular Weight469.09 g/mol
Exact Mass468.22
IUPAC Name(2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride
SMILESCCCCSC1CCCCC1OC(=O)CCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.Cl
InChIInChI=1S/C24H36N2O3S.ClH/c1-2-3-13-30-22-9-5-4-8-21(22)29-24(28)11-12-25-15-18-14-19(17-25)20-7-6-10-23(27)26(20)16-18;/h6-7,10,18-19,21-22H,2-5,8-9,11-17H2,1H3;1H/t18-,19-,21?,22?;/m0./s1
InChIKeyCMSFSLADFKMMER-WPOKCWNCSA-N
XLogP4.47
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.09
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride?
The IUPAC name of (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride (CID 52993615) is (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride.
What is the SMILES notation for (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride?
The canonical SMILES for (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride is CCCCSC1CCCCC1OC(=O)CCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.Cl.
What is the InChIKey of (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride?
The InChIKey is CMSFSLADFKMMER-WPOKCWNCSA-N. The full InChI is InChI=1S/C24H36N2O3S.ClH/c1-2-3-13-30-22-9-5-4-8-21(22)29-24(28)11-12-25-15-18-14-19(17-25)20-7-6-10-23(27)26(20)16-18;/h6-7,10,18-19,21-22H,2-5,8-9,11-17H2,1H3;1H/t18-,19-,21?,22?;/m0./s1.
What are the key properties of (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride?
(2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride has a molecular weight of 469.09 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride is sourced from PubChem (CID 52993615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).