2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate

C32H62ClN3O3 — CID 159949044

IUPAC2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(C2CCCCC2N)C1.O.O.O
InChIInChI=1S/C31H52ClN3.CH4.3H2O/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24;;;;/h7-9,14,22,24-25,27-30,34H,5-6,10-13,15-21,33H2,1-4H3;1H4;3*1H2/t24?,25?,27?,28-,29?,30+;;;;/m1..../s1
InChIKeyQLKNLWXWFXDYAO-MGIOUBTLSA-N
MW572.32 g/mol
LogP5.05
Rot. Bonds8

About 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate

2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate (PubChem CID 159949044) has the molecular formula C32H62ClN3O3 and a molecular weight of 572.32 g/mol. Its IUPAC name is 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate.

Molecular Properties

Compound Name2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate
PubChem CID159949044
Molecular FormulaC32H62ClN3O3
Molecular Weight572.32 g/mol
Exact Mass571.45
IUPAC Name2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(C2CCCCC2N)C1.O.O.O
InChIInChI=1S/C31H52ClN3.CH4.3H2O/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24;;;;/h7-9,14,22,24-25,27-30,34H,5-6,10-13,15-21,33H2,1-4H3;1H4;3*1H2/t24?,25?,27?,28-,29?,30+;;;;/m1..../s1
InChIKeyQLKNLWXWFXDYAO-MGIOUBTLSA-N
XLogP5.05
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.32
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate?
The IUPAC name of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate (CID 159949044) is 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate.
What is the SMILES notation for 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate?
The canonical SMILES for 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate is C.CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(C2CCCCC2N)C1.O.O.O.
What is the InChIKey of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate?
The InChIKey is QLKNLWXWFXDYAO-MGIOUBTLSA-N. The full InChI is InChI=1S/C31H52ClN3.CH4.3H2O/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24;;;;/h7-9,14,22,24-25,27-30,34H,5-6,10-13,15-21,33H2,1-4H3;1H4;3*1H2/t24?,25?,27?,28-,29?,30+;;;;/m1..../s1.
What are the key properties of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate?
2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate has a molecular weight of 572.32 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-amine;methane;trihydrate is sourced from PubChem (CID 159949044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).