[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol

C₂₇H₄₅ClN₂O — CID 58457827

About [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol

[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 58457827) has the molecular formula C₂₇H₄₅ClN₂O and a molecular weight of 449.12 g/mol. Its IUPAC name is [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

• Compound Name: [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol
• PubChem CID: 58457827
• Molecular Formula: C₂₇H₄₅ClN₂O
• Molecular Weight: 449.12 g/mol
• Exact Mass: 448.32
• IUPAC Name: [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol
• SMILES: CCCC[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(CO)=C1
• InChI: InChI=1S/C27H45ClN2O/c1-4-5-9-25(29-17-21-7-6-8-22(16-21)19-31)18-30-15-14-26(27(2,3)20-30)23-10-12-24(28)13-11-23/h7,12,16,23,25-26,29,31H,4-6,8-11,13-15,17-20H2,1-3H3/t23?,25-,26?/m1/s1
• InChIKey: QMWYHWJIYHBEEC-CNWYCCFASA-N
• XLogP: 6.04
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.12
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol?

The IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol (CID 58457827) is [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol.

What is the SMILES notation for [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol?

The canonical SMILES for [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol is CCCC[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(CO)=C1.

What is the InChIKey of [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol?

The InChIKey is QMWYHWJIYHBEEC-CNWYCCFASA-N. The full InChI is InChI=1S/C27H45ClN2O/c1-4-5-9-25(29-17-21-7-6-8-22(16-21)19-31)18-30-15-14-26(27(2,3)20-30)23-10-12-24(28)13-11-23/h7,12,16,23,25-26,29,31H,4-6,8-11,13-15,17-20H2,1-3H3/t23?,25-,26?/m1/s1.

What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol?

[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 449.12 g/mol, XLogP of 6.04, 10 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-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 58457827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58457827 — identifiers, structure, computed properties (public domain)

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