3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C23H31N3O3 — CID 156604229

IUPAC3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1C2CCC(CN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)N1CC1CC1
InChIInChI=1S/C23H31N3O3/c27-23-17-3-4-20(26(23)12-16-1-2-16)14-25(13-17)18-7-9-24(10-8-18)19-5-6-21-22(11-19)29-15-28-21/h5-6,11,16-18,20H,1-4,7-10,12-15H2
InChIKeyPCRJNRXVAXFWAH-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.72
Rot. Bonds4

About 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 156604229) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID156604229
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1C2CCC(CN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)N1CC1CC1
InChIInChI=1S/C23H31N3O3/c27-23-17-3-4-20(26(23)12-16-1-2-16)14-25(13-17)18-7-9-24(10-8-18)19-5-6-21-22(11-19)29-15-28-21/h5-6,11,16-18,20H,1-4,7-10,12-15H2
InChIKeyPCRJNRXVAXFWAH-UHFFFAOYSA-N
XLogP2.72
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748550
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95895034
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
CID 139709494
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
CID 83981792
2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154891225
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080
3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56915601
1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 156604229) is 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1C2CCC(CN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)N1CC1CC1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is PCRJNRXVAXFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-23-17-3-4-20(26(23)12-16-1-2-16)14-25(13-17)18-7-9-24(10-8-18)19-5-6-21-22(11-19)29-15-28-21/h5-6,11,16-18,20H,1-4,7-10,12-15H2.
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 397.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 156604229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).