N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C29H37N3O3 — CID 40779692

IUPACN-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H37N3O3/c33-29(24-6-7-27-28(16-24)35-20-34-27)30-17-26-15-23-10-13-32(26)19-25(23)18-31-11-8-22(9-12-31)14-21-4-2-1-3-5-21/h1-7,16,22-23,25-26H,8-15,17-20H2,(H,30,33)/t23-,25-,26+/m0/s1
InChIKeyXUMIOPFRZHMENK-AYRHNUGRSA-N
MW475.63 g/mol
LogP3.81
Rot. Bonds7

About N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40779692) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID40779692
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H37N3O3/c33-29(24-6-7-27-28(16-24)35-20-34-27)30-17-26-15-23-10-13-32(26)19-25(23)18-31-11-8-22(9-12-31)14-21-4-2-1-3-5-21/h1-7,16,22-23,25-26H,8-15,17-20H2,(H,30,33)/t23-,25-,26+/m0/s1
InChIKeyXUMIOPFRZHMENK-AYRHNUGRSA-N
XLogP3.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162789665
N-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40777233
N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 74735909
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
N-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 163157283
N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 163143904
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
CID 162796163
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
CID 74736357
1-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 162945546
N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162797012
4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 40779692) is N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XUMIOPFRZHMENK-AYRHNUGRSA-N. The full InChI is InChI=1S/C29H37N3O3/c33-29(24-6-7-27-28(16-24)35-20-34-27)30-17-26-15-23-10-13-32(26)19-25(23)18-31-11-8-22(9-12-31)14-21-4-2-1-3-5-21/h1-7,16,22-23,25-26H,8-15,17-20H2,(H,30,33)/t23-,25-,26+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40779692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).