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

C21H23N3O4 — CID 10068534

IUPACmethyl 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
SMILESCOC(=O)C([14C]#N)[C@H]1C[C@H]2c3cc4c(cc3CCN2C[C@H]1CCC#N)OCO4
InChIInChI=1S/C21H23N3O4/c1-26-21(25)17(10-23)15-8-18-16-9-20-19(27-12-28-20)7-13(16)4-6-24(18)11-14(15)3-2-5-22/h7,9,14-15,17-18H,2-4,6,8,11-12H2,1H3/t14-,15+,17?,18+/m1/s1/i10+2
InChIKeyOIDJOYPDIKWSOW-DHCDHLMASA-N
MW383.42 g/mol
LogP2.57
Rot. Bonds4

About 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

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 (PubChem CID 10068534) has the molecular formula C21H23N3O4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10068534
Molecular FormulaC21H23N3O4
Molecular Weight383.42 g/mol
Exact Mass383.17
IUPAC Namemethyl 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
SMILESCOC(=O)C([14C]#N)[C@H]1C[C@H]2c3cc4c(cc3CCN2C[C@H]1CCC#N)OCO4
InChIInChI=1S/C21H23N3O4/c1-26-21(25)17(10-23)15-8-18-16-9-20-19(27-12-28-20)7-13(16)4-6-24(18)11-14(15)3-2-5-22/h7,9,14-15,17-18H,2-4,6,8,11-12H2,1H3/t14-,15+,17?,18+/m1/s1/i10+2
InChIKeyOIDJOYPDIKWSOW-DHCDHLMASA-N
XLogP2.57
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-2-amine
CID 20559728
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
propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324157
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
2-[(E)-2-methoxyprop-1-enyl]-3-methyl-4,6,7,12b-tetrahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizine
CID 71110300
2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)
CID 67871320
3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile
CID 116995868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C([14C]#N)[C@H]1C[C@H]2c3cc4c(cc3CCN2C[C@H]1CCC#N)OCO4.
What is the InChIKey of 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?
The InChIKey is OIDJOYPDIKWSOW-DHCDHLMASA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-21(25)17(10-23)15-8-18-16-9-20-19(27-12-28-20)7-13(16)4-6-24(18)11-14(15)3-2-5-22/h7,9,14-15,17-18H,2-4,6,8,11-12H2,1H3/t14-,15+,17?,18+/m1/s1/i10+2.
What are the key properties of 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?
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 has a molecular weight of 383.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10068534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).