N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

C20H26ClN3O4 — CID 171712067

IUPACN-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O4.ClH/c24-19-3-1-2-15-13-6-14(9-21-8-13)16(23(15)19)10-22-20(25)12-4-5-17-18(7-12)27-11-26-17;/h4-5,7,13-16,21H,1-3,6,8-11H2,(H,22,25);1H/t13-,14+,15+,16+;/m1./s1
InChIKeyIJYZKUIBEYBKJQ-KINGMPOPSA-N
MW407.90 g/mol
LogP1.56
Rot. Bonds3

About N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 171712067) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID171712067
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC NameN-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O4.ClH/c24-19-3-1-2-15-13-6-14(9-21-8-13)16(23(15)19)10-22-20(25)12-4-5-17-18(7-12)27-11-26-17;/h4-5,7,13-16,21H,1-3,6,8-11H2,(H,22,25);1H/t13-,14+,15+,16+;/m1./s1
InChIKeyIJYZKUIBEYBKJQ-KINGMPOPSA-N
XLogP1.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride 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

N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 120944561
2,3-dimethyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]imidazo[4,5-b]pyridine-7-carboxamide;dihydrochloride
CID 171324997
3-(3-chloro-1,2-oxazol-5-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;hydrochloride
CID 171713458
3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
CID 171325832
N-[(3-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 114699978
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
2-(1,3-benzodioxol-5-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171709681
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513102
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 120943158
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 171712067) is N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is IJYZKUIBEYBKJQ-KINGMPOPSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c24-19-3-1-2-15-13-6-14(9-21-8-13)16(23(15)19)10-22-20(25)12-4-5-17-18(7-12)27-11-26-17;/h4-5,7,13-16,21H,1-3,6,8-11H2,(H,22,25);1H/t13-,14+,15+,16+;/m1./s1.
What are the key properties of N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 171712067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).