6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate

C30H54ClN3O4S — CID 158615261

IUPAC6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate
SMILESCSNC1=CCCCC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O.O.O
InChIInChI=1S/C30H46ClN3S.4H2O/c1-22(2)30(21-34-17-15-25(16-18-34)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-29(28)33-35-3;;;;/h6,8,10-11,13-14,19,22-25,28,30,32-33H,4-5,7,9,12,15-18,20-21H2,1-3H3;4*1H2/t23?,24?,28?,30-;;;;/m0..../s1
InChIKeyGRQMCHGTHNVWBM-FSZKSJFBSA-N
MW588.30 g/mol
LogP3.77
Rot. Bonds10

About 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate

6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate (PubChem CID 158615261) has the molecular formula C30H54ClN3O4S and a molecular weight of 588.30 g/mol. Its IUPAC name is 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate.

Molecular Properties

Compound Name6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate
PubChem CID158615261
Molecular FormulaC30H54ClN3O4S
Molecular Weight588.30 g/mol
Exact Mass587.35
IUPAC Name6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate
SMILESCSNC1=CCCCC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O.O.O
InChIInChI=1S/C30H46ClN3S.4H2O/c1-22(2)30(21-34-17-15-25(16-18-34)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-29(28)33-35-3;;;;/h6,8,10-11,13-14,19,22-25,28,30,32-33H,4-5,7,9,12,15-18,20-21H2,1-3H3;4*1H2/t23?,24?,28?,30-;;;;/m0..../s1
InChIKeyGRQMCHGTHNVWBM-FSZKSJFBSA-N
XLogP3.77
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.30
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate?
The IUPAC name of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate (CID 158615261) is 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate.
What is the SMILES notation for 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate?
The canonical SMILES for 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate is CSNC1=CCCCC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O.O.O.
What is the InChIKey of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate?
The InChIKey is GRQMCHGTHNVWBM-FSZKSJFBSA-N. The full InChI is InChI=1S/C30H46ClN3S.4H2O/c1-22(2)30(21-34-17-15-25(16-18-34)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-29(28)33-35-3;;;;/h6,8,10-11,13-14,19,22-25,28,30,32-33H,4-5,7,9,12,15-18,20-21H2,1-3H3;4*1H2/t23?,24?,28?,30-;;;;/m0..../s1.
What are the key properties of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate?
6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate has a molecular weight of 588.30 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohexen-1-amine;tetrahydrate is sourced from PubChem (CID 158615261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).