(2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate

C24H49ClN2O4 — CID 161359803

IUPAC(2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate
SMILESC.C[C@@H](O)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CCCC1.O.O.O
InChIInChI=1S/C23H39ClN2O.CH4.3H2O/c1-17(27)22(25-14-18-6-4-5-7-18)15-26-13-12-21(23(2,3)16-26)19-8-10-20(24)11-9-19;;;;/h8-10,17-18,20-22,25,27H,4-7,11-16H2,1-3H3;1H4;3*1H2/t17-,20?,21?,22+;;;;/m1..../s1
InChIKeyDHCBRHIBTGKUML-JDKSDEMSSA-N
MW465.12 g/mol
LogP2.52
Rot. Bonds7

About (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate

(2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate (PubChem CID 161359803) has the molecular formula C24H49ClN2O4 and a molecular weight of 465.12 g/mol. Its IUPAC name is (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate.

Molecular Properties

Compound Name(2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate
PubChem CID161359803
Molecular FormulaC24H49ClN2O4
Molecular Weight465.12 g/mol
Exact Mass464.34
IUPAC Name(2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate
SMILESC.C[C@@H](O)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CCCC1.O.O.O
InChIInChI=1S/C23H39ClN2O.CH4.3H2O/c1-17(27)22(25-14-18-6-4-5-7-18)15-26-13-12-21(23(2,3)16-26)19-8-10-20(24)11-9-19;;;;/h8-10,17-18,20-22,25,27H,4-7,11-16H2,1-3H3;1H4;3*1H2/t17-,20?,21?,22+;;;;/m1..../s1
InChIKeyDHCBRHIBTGKUML-JDKSDEMSSA-N
XLogP2.52
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.12
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate?
The IUPAC name of (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate (CID 161359803) is (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate.
What is the SMILES notation for (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate?
The canonical SMILES for (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate is C.C[C@@H](O)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CCCC1.O.O.O.
What is the InChIKey of (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate?
The InChIKey is DHCBRHIBTGKUML-JDKSDEMSSA-N. The full InChI is InChI=1S/C23H39ClN2O.CH4.3H2O/c1-17(27)22(25-14-18-6-4-5-7-18)15-26-13-12-21(23(2,3)16-26)19-8-10-20(24)11-9-19;;;;/h8-10,17-18,20-22,25,27H,4-7,11-16H2,1-3H3;1H4;3*1H2/t17-,20?,21?,22+;;;;/m1..../s1.
What are the key properties of (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate?
(2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate has a molecular weight of 465.12 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol;methane;trihydrate is sourced from PubChem (CID 161359803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).