3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride

C22H33Cl2N3O3 — CID 171325100

IUPAC3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1ccc2c(c1)OCO2)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H31N3O3.2ClH/c26-22(7-5-15-4-6-20-21(9-15)28-14-27-20)24-13-19-17-10-16(11-23-12-17)18-3-1-2-8-25(18)19;;/h4,6,9,16-19,23H,1-3,5,7-8,10-14H2,(H,24,26);2*1H/t16-,17+,18+,19+;;/m1../s1
InChIKeyFBKCZVSLPGKXLN-RDRAYZSKSA-N
MW458.43 g/mol
LogP2.77
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride

3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride (PubChem CID 171325100) has the molecular formula C22H33Cl2N3O3 and a molecular weight of 458.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
PubChem CID171325100
Molecular FormulaC22H33Cl2N3O3
Molecular Weight458.43 g/mol
Exact Mass457.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1ccc2c(c1)OCO2)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H31N3O3.2ClH/c26-22(7-5-15-4-6-20-21(9-15)28-14-27-20)24-13-19-17-10-16(11-23-12-17)18-3-1-2-8-25(18)19;;/h4,6,9,16-19,23H,1-3,5,7-8,10-14H2,(H,24,26);2*1H/t16-,17+,18+,19+;;/m1../s1
InChIKeyFBKCZVSLPGKXLN-RDRAYZSKSA-N
XLogP2.77
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride with MolForge

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Related Compounds

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide;dihydrochloride
CID 171325376
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 171325293
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 172667926
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
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635
3-(1,3-benzodioxol-5-yl)-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]propanamide
CID 30538476
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 115271866
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride
CID 171325582
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CID 18153065
3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 47015276

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride (CID 171325100) is 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride is Cl.Cl.O=C(CCc1ccc2c(c1)OCO2)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
The InChIKey is FBKCZVSLPGKXLN-RDRAYZSKSA-N. The full InChI is InChI=1S/C22H31N3O3.2ClH/c26-22(7-5-15-4-6-20-21(9-15)28-14-27-20)24-13-19-17-10-16(11-23-12-17)18-3-1-2-8-25(18)19;;/h4,6,9,16-19,23H,1-3,5,7-8,10-14H2,(H,24,26);2*1H/t16-,17+,18+,19+;;/m1../s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride has a molecular weight of 458.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 171325100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).