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

C29H61ClN4O4 — CID 157194300

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCOCC2)NC1.O.O.O
InChIInChI=1S/C28H51ClN4O.CH4.3H2O/c1-21(2)26(30-17-22-5-10-27(31-18-22)33-13-15-34-16-14-33)19-32-12-11-25(28(3,4)20-32)23-6-8-24(29)9-7-23;;;;/h8,21-23,25-27,30-31H,5-7,9-20H2,1-4H3;1H4;3*1H2/t22?,23?,25?,26-,27?;;;;/m0..../s1
InChIKeyKGHACVGSXOWQNJ-OUASCSCJSA-N
MW565.28 g/mol
LogP2.69
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-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-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate (PubChem CID 157194300) has the molecular formula C29H61ClN4O4 and a molecular weight of 565.28 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-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-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate
PubChem CID157194300
Molecular FormulaC29H61ClN4O4
Molecular Weight565.28 g/mol
Exact Mass564.44
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCOCC2)NC1.O.O.O
InChIInChI=1S/C28H51ClN4O.CH4.3H2O/c1-21(2)26(30-17-22-5-10-27(31-18-22)33-13-15-34-16-14-33)19-32-12-11-25(28(3,4)20-32)23-6-8-24(29)9-7-23;;;;/h8,21-23,25-27,30-31H,5-7,9-20H2,1-4H3;1H4;3*1H2/t22?,23?,25?,26-,27?;;;;/m0..../s1
InChIKeyKGHACVGSXOWQNJ-OUASCSCJSA-N
XLogP2.69
TPSA134.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-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-morpholin-4-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-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate (CID 157194300) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-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-morpholin-4-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-morpholin-4-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(N2CCOCC2)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-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate?
The InChIKey is KGHACVGSXOWQNJ-OUASCSCJSA-N. The full InChI is InChI=1S/C28H51ClN4O.CH4.3H2O/c1-21(2)26(30-17-22-5-10-27(31-18-22)33-13-15-34-16-14-33)19-32-12-11-25(28(3,4)20-32)23-6-8-24(29)9-7-23;;;;/h8,21-23,25-27,30-31H,5-7,9-20H2,1-4H3;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-morpholin-4-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-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate has a molecular weight of 565.28 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate is sourced from PubChem (CID 157194300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).