4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C27H33N3O3 — CID 74577214

IUPAC4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2c[nH]c3ccccc23)C2COC(O2)C1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H33N3O3/c31-26-24(29-16-20-15-28-22-9-5-4-8-21(20)22)23-17-32-27(33-23)25(26)30-12-10-19(11-13-30)14-18-6-2-1-3-7-18/h1-9,15,19,23-29,31H,10-14,16-17H2
InChIKeyMDSXLKYRMNOMNR-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.07
Rot. Bonds6

About 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74577214) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74577214
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2c[nH]c3ccccc23)C2COC(O2)C1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H33N3O3/c31-26-24(29-16-20-15-28-22-9-5-4-8-21(20)22)23-17-32-27(33-23)25(26)30-12-10-19(11-13-30)14-18-6-2-1-3-7-18/h1-9,15,19,23-29,31H,10-14,16-17H2
InChIKeyMDSXLKYRMNOMNR-UHFFFAOYSA-N
XLogP3.07
TPSA69.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314470
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419460
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
CID 74419458
(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
4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577275
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314865
3-benzyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724485
4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 75111362
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74577214) is 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCc2c[nH]c3ccccc23)C2COC(O2)C1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is MDSXLKYRMNOMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-26-24(29-16-20-15-28-22-9-5-4-8-21(20)22)23-17-32-27(33-23)25(26)30-12-10-19(11-13-30)14-18-6-2-1-3-7-18/h1-9,15,19,23-29,31H,10-14,16-17H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 447.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74577214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).