2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide

C24H27N3O3 — CID 131893762

IUPAC2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C24H27N3O3/c28-22(11-17-6-7-20-21(10-17)30-16-29-20)25-23-18-12-26-8-9-27(13-18)15-24(23,14-26)19-4-2-1-3-5-19/h1-7,10,18,23H,8-9,11-16H2,(H,25,28)
InChIKeyWSALSOSEVPPJSF-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.64
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide

2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide (PubChem CID 131893762) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
PubChem CID131893762
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C24H27N3O3/c28-22(11-17-6-7-20-21(10-17)30-16-29-20)25-23-18-12-26-8-9-27(13-18)15-24(23,14-26)19-4-2-1-3-5-19/h1-7,10,18,23H,8-9,11-16H2,(H,25,28)
InChIKeyWSALSOSEVPPJSF-UHFFFAOYSA-N
XLogP1.64
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131897357
2-(1,3-benzodioxol-5-yl)-N-(3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 12925113
2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
CID 131907966
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 8924194
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
CID 98842200
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588308

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide (CID 131893762) is 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide is O=C(Cc1ccc2c(c1)OCO2)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The InChIKey is WSALSOSEVPPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-22(11-17-6-7-20-21(10-17)30-16-29-20)25-23-18-12-26-8-9-27(13-18)15-24(23,14-26)19-4-2-1-3-5-19/h1-7,10,18,23H,8-9,11-16H2,(H,25,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide has a molecular weight of 405.50 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide is sourced from PubChem (CID 131893762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).