[3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol

C30H47ClN2O — CID 58457961

About [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol

[3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol (PubChem CID 58457961) has the molecular formula C30H47ClN2O and a molecular weight of 487.17 g/mol. Its IUPAC name is [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol.

Molecular Properties

• Compound Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol
• PubChem CID: 58457961
• Molecular Formula: C30H47ClN2O
• Molecular Weight: 487.17 g/mol
• Exact Mass: 486.34
• IUPAC Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCC1C=C(CO)CC(C2C=CCCC2)C1
• InChI: InChI=1S/C30H47ClN2O/c1-22(2)30(20-33-14-12-27(13-15-33)26-8-10-29(31)11-9-26)32-19-23-16-24(21-34)18-28(17-23)25-6-4-3-5-7-25/h4,6,8-10,16,22-23,25,27-30,32,34H,3,5,7,11-15,17-21H2,1-2H3/t23?,25?,28?,29?,30-/m0/s1
• InChIKey: CMSHVUGACQAFSD-AFNYRUKSSA-N
• XLogP: 6.11
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.17
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol?

The IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol (CID 58457961) is [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol.

What is the SMILES notation for [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol?

The canonical SMILES for [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCC1C=C(CO)CC(C2C=CCCC2)C1.

What is the InChIKey of [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol?

The InChIKey is CMSHVUGACQAFSD-AFNYRUKSSA-N. The full InChI is InChI=1S/C30H47ClN2O/c1-22(2)30(20-33-14-12-27(13-15-33)26-8-10-29(31)11-9-26)32-19-23-16-24(21-34)18-28(17-23)25-6-4-3-5-7-25/h4,6,8-10,16,22-23,25,27-30,32,34H,3,5,7,11-15,17-21H2,1-2H3/t23?,25?,28?,29?,30-/m0/s1.

What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol?

[3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol has a molecular weight of 487.17 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-2-en-1-ylcyclohexen-1-yl]methanol is sourced from PubChem (CID 58457961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).