(2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate

C26H46ClN3O2 — CID 159907249

IUPAC(2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CNC2C=CC=CC2C1.O.O
InChIInChI=1S/C26H42ClN3.2H2O/c1-19(2)26(29-17-20-15-23-5-3-4-6-25(23)28-16-20)18-30-13-11-22(12-14-30)21-7-9-24(27)10-8-21;;/h3-7,9,19-26,28-29H,8,10-18H2,1-2H3;2*1H2/t20?,21?,23?,24?,25?,26-;;/m0../s1
InChIKeyOMCGRUQRUMLRCE-ROUBQLRISA-N
MW468.13 g/mol
LogP2.96
Rot. Bonds7

About (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate

(2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate (PubChem CID 159907249) has the molecular formula C26H46ClN3O2 and a molecular weight of 468.13 g/mol. Its IUPAC name is (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate
PubChem CID159907249
Molecular FormulaC26H46ClN3O2
Molecular Weight468.13 g/mol
Exact Mass467.33
IUPAC Name(2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CNC2C=CC=CC2C1.O.O
InChIInChI=1S/C26H42ClN3.2H2O/c1-19(2)26(29-17-20-15-23-5-3-4-6-25(23)28-16-20)18-30-13-11-22(12-14-30)21-7-9-24(27)10-8-21;;/h3-7,9,19-26,28-29H,8,10-18H2,1-2H3;2*1H2/t20?,21?,23?,24?,25?,26-;;/m0../s1
InChIKeyOMCGRUQRUMLRCE-ROUBQLRISA-N
XLogP2.96
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.13
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate with MolForge

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Related Compounds

2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol
CID 58457608
(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine
CID 123517462
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine
CID 58457780
(2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
CID 58457923
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
CID 58457587
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine
CID 58457610
4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate
CID 162022003
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine
CID 58457701
N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate
CID 160560488
3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate
CID 161092817
azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate
CID 159838819
(2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate
CID 161273867

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
The IUPAC name of (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate (CID 159907249) is (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate.
What is the SMILES notation for (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
The canonical SMILES for (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CNC2C=CC=CC2C1.O.O.
What is the InChIKey of (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
The InChIKey is OMCGRUQRUMLRCE-ROUBQLRISA-N. The full InChI is InChI=1S/C26H42ClN3.2H2O/c1-19(2)26(29-17-20-15-23-5-3-4-6-25(23)28-16-20)18-30-13-11-22(12-14-30)21-7-9-24(27)10-8-21;;/h3-7,9,19-26,28-29H,8,10-18H2,1-2H3;2*1H2/t20?,21?,23?,24?,25?,26-;;/m0../s1.
What are the key properties of (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
(2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate has a molecular weight of 468.13 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate is sourced from PubChem (CID 159907249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).