(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate

C29H61ClN4O3 — CID 159726583

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCCC2)NC1.O.O.O
InChIInChI=1S/C28H51ClN4.CH4.3H2O/c1-21(2)26(30-17-22-7-12-27(31-18-22)33-14-5-6-15-33)19-32-16-13-25(28(3,4)20-32)23-8-10-24(29)11-9-23;;;;/h10,21-23,25-27,30-31H,5-9,11-20H2,1-4H3;1H4;3*1H2/t22?,23?,25?,26-,27?;;;;/m0..../s1
InChIKeySJTZIZAWHKYNJX-OUASCSCJSA-N
MW549.29 g/mol
LogP3.45
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate (PubChem CID 159726583) has the molecular formula C29H61ClN4O3 and a molecular weight of 549.29 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate
PubChem CID159726583
Molecular FormulaC29H61ClN4O3
Molecular Weight549.29 g/mol
Exact Mass548.44
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCCC2)NC1.O.O.O
InChIInChI=1S/C28H51ClN4.CH4.3H2O/c1-21(2)26(30-17-22-7-12-27(31-18-22)33-14-5-6-15-33)19-32-16-13-25(28(3,4)20-32)23-8-10-24(29)11-9-23;;;;/h10,21-23,25-27,30-31H,5-9,11-20H2,1-4H3;1H4;3*1H2/t22?,23?,25?,26-,27?;;;;/m0..../s1
InChIKeySJTZIZAWHKYNJX-OUASCSCJSA-N
XLogP3.45
TPSA125.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.29
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate (CID 159726583) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCCC2)NC1.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate?
The InChIKey is SJTZIZAWHKYNJX-OUASCSCJSA-N. The full InChI is InChI=1S/C28H51ClN4.CH4.3H2O/c1-21(2)26(30-17-22-7-12-27(31-18-22)33-14-5-6-15-33)19-32-16-13-25(28(3,4)20-32)23-8-10-24(29)11-9-23;;;;/h10,21-23,25-27,30-31H,5-9,11-20H2,1-4H3;1H4;3*1H2/t22?,23?,25?,26-,27?;;;;/m0..../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate?
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate has a molecular weight of 549.29 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate is sourced from PubChem (CID 159726583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).