(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C22H34N2O3 — CID 25314470

IUPAC(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)CN[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C22H34N2O3/c1-15(2)13-23-19-18-14-26-22(27-18)20(21(19)25)24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,15,17-23,25H,8-14H2,1-2H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyQUPCWKLCIHVIKF-CSEOROSGSA-N
MW374.52 g/mol
LogP2.04
Rot. Bonds6

About (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25314470) has the molecular formula C22H34N2O3 and a molecular weight of 374.52 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25314470
Molecular FormulaC22H34N2O3
Molecular Weight374.52 g/mol
Exact Mass374.26
IUPAC Name(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)CN[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C22H34N2O3/c1-15(2)13-23-19-18-14-26-22(27-18)20(21(19)25)24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,15,17-23,25H,8-14H2,1-2H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyQUPCWKLCIHVIKF-CSEOROSGSA-N
XLogP2.04
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419449
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
CID 74419458
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419460
4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577214
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74442661
4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577275
methyl 1-[(1R,2S,3S,4S,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 162796696
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163181781
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 75111362

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25314470) is (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is CC(C)CN[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is QUPCWKLCIHVIKF-CSEOROSGSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-15(2)13-23-19-18-14-26-22(27-18)20(21(19)25)24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,15,17-23,25H,8-14H2,1-2H3/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 374.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25314470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).