3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile

C19H21N3O2 — CID 10019213

IUPAC3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile
SMILESN#CCC[C@@H]1CN2CCc3cc4c(cc3[C@@H]2C[C@@H]1C[14C]#N)OCO4
InChIInChI=1S/C19H21N3O2/c20-5-1-2-15-11-22-7-4-14-9-18-19(24-12-23-18)10-16(14)17(22)8-13(15)3-6-21/h9-10,13,15,17H,1-4,7-8,11-12H2/t13-,15+,17-/m0/s1/i6+2
InChIKeyOMTAUJXNTVYFSV-POUDJBMNSA-N
MW325.39 g/mol
LogP3.17
Rot. Bonds3

About 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile

3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile (PubChem CID 10019213) has the molecular formula C19H21N3O2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile
PubChem CID10019213
Molecular FormulaC19H21N3O2
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile
SMILESN#CCC[C@@H]1CN2CCc3cc4c(cc3[C@@H]2C[C@@H]1C[14C]#N)OCO4
InChIInChI=1S/C19H21N3O2/c20-5-1-2-15-11-22-7-4-14-9-18-19(24-12-23-18)10-16(14)17(22)8-13(15)3-6-21/h9-10,13,15,17H,1-4,7-8,11-12H2/t13-,15+,17-/m0/s1/i6+2
InChIKeyOMTAUJXNTVYFSV-POUDJBMNSA-N
XLogP3.17
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile with MolForge

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Related Compounds

methyl 2-(azanylidyne(114C)methyl)-2-[(2S,3S,12bS)-3-(2-cyanoethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-2-yl]acetate
CID 10068534
2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-2-amine
CID 20559728
3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile
CID 116995868
5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride
CID 68594764
(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride
CID 67871605
N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164219
bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
CID 173361555
(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 67881423
3-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]-2-methylbutan-1-amine
CID 67881540
methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
CID 11089613
methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
CID 10451076
5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone
CID 22164213

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile?
The IUPAC name of 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile (CID 10019213) is 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile?
The canonical SMILES for 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile is N#CCC[C@@H]1CN2CCc3cc4c(cc3[C@@H]2C[C@@H]1C[14C]#N)OCO4.
What is the InChIKey of 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile?
The InChIKey is OMTAUJXNTVYFSV-POUDJBMNSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-5-1-2-15-11-22-7-4-14-9-18-19(24-12-23-18)10-16(14)17(22)8-13(15)3-6-21/h9-10,13,15,17H,1-4,7-8,11-12H2/t13-,15+,17-/m0/s1/i6+2.
What are the key properties of 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile?
3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile has a molecular weight of 325.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,12bS)-2-(azanylidyne(114C)methylmethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanenitrile is sourced from PubChem (CID 10019213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).