4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C26H34N2O4 — CID 74577207

IUPAC4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CNC2C3COC(O3)C(N3CCC(Cc4ccccc4)CC3)C2O)cc1
InChIInChI=1S/C26H34N2O4/c1-30-21-9-7-20(8-10-21)16-27-23-22-17-31-26(32-22)24(25(23)29)28-13-11-19(12-14-28)15-18-5-3-2-4-6-18/h2-10,19,22-27,29H,11-17H2,1H3
InChIKeyQWUGVXZCICOEDQ-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.59
Rot. Bonds7

About 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74577207) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74577207
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CNC2C3COC(O3)C(N3CCC(Cc4ccccc4)CC3)C2O)cc1
InChIInChI=1S/C26H34N2O4/c1-30-21-9-7-20(8-10-21)16-27-23-22-17-31-26(32-22)24(25(23)29)28-13-11-19(12-14-28)15-18-5-3-2-4-6-18/h2-10,19,22-27,29H,11-17H2,1H3
InChIKeyQWUGVXZCICOEDQ-UHFFFAOYSA-N
XLogP2.59
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338224
(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314470
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960500
4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419449
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577214
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
CID 74419458
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
(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
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419460
(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163051413
1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
CID 74577164

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74577207) is 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is COc1ccc(CNC2C3COC(O3)C(N3CCC(Cc4ccccc4)CC3)C2O)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is QWUGVXZCICOEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-30-21-9-7-20(8-10-21)16-27-23-22-17-31-26(32-22)24(25(23)29)28-13-11-19(12-14-28)15-18-5-3-2-4-6-18/h2-10,19,22-27,29H,11-17H2,1H3.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 438.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74577207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).