2-[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

C30H46ClN3S — CID 123317313

About 2-[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

2-[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 (PubChem CID 123317313) has the molecular formula C30H46ClN3S and a molecular weight of 516.24 g/mol. Its IUPAC name is 2-[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.

Molecular Properties

• Compound Name: 2-[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
• PubChem CID: 123317313
• Molecular Formula: C30H46ClN3S
• Molecular Weight: 516.24 g/mol
• Exact Mass: 515.31
• IUPAC Name: 2-[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
• SMILES: CSNC1=C(C2=CC(CN[C@@H](CN3CCC(C4C=CC(Cl)=CC4)CC3)C(C)C)CC=C2)CCCC1
• InChI: InChI=1S/C30H46ClN3S/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/h6,8,11,13-14,19,22-25,30,32-33H,4-5,7,9-10,12,15-18,20-21H2,1-3H3/t23?,24?,30-/m0/s1
• InChIKey: MDLCTNGYHHSVFW-YFIBMDDPSA-N
• XLogP: 7.21
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.24
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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?

The IUPAC name of 2-[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 (CID 123317313) is 2-[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.

What is the SMILES notation for 2-[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?

The canonical SMILES for 2-[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 is CSNC1=C(C2=CC(CN[C@@H](CN3CCC(C4C=CC(Cl)=CC4)CC3)C(C)C)CC=C2)CCCC1.

What is the InChIKey of 2-[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?

The InChIKey is MDLCTNGYHHSVFW-YFIBMDDPSA-N. The full InChI is InChI=1S/C30H46ClN3S/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/h6,8,11,13-14,19,22-25,30,32-33H,4-5,7,9-10,12,15-18,20-21H2,1-3H3/t23?,24?,30-/m0/s1.

What are the key properties of 2-[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?

2-[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 has a molecular weight of 516.24 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 is sourced from PubChem (CID 123317313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).