methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate

C23H19N3O4 — CID 10179162

IUPACmethyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate
SMILESCOC(=O)c1nc(C)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O4/c1-12-24-21(23(27)28-2)17-10-15-14-5-3-4-6-16(14)25-20(15)22(26(12)17)13-7-8-18-19(9-13)30-11-29-18/h3-9,22,25H,10-11H2,1-2H3/t22-/m1/s1
InChIKeyMNOQPMSKKABAJD-JOCHJYFZSA-N
MW401.42 g/mol
LogP3.73
Rot. Bonds2

About methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate

methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate (PubChem CID 10179162) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate.

Molecular Properties

Compound Namemethyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate
PubChem CID10179162
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Namemethyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate
SMILESCOC(=O)c1nc(C)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O4/c1-12-24-21(23(27)28-2)17-10-15-14-5-3-4-6-16(14)25-20(15)22(26(12)17)13-7-8-18-19(9-13)30-11-29-18/h3-9,22,25H,10-11H2,1-2H3/t22-/m1/s1
InChIKeyMNOQPMSKKABAJD-JOCHJYFZSA-N
XLogP3.73
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate with MolForge

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Related Compounds

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280723
3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester
CID 664991
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-1,2,3,9-tetrahydro-beta-carbolin-4-one
CID 10279632
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,9-tetrahydro-beta-carbolin-4-one
CID 11755313
1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688899
[2-(1H-indol-3-yl)-1H-imidazol-5-yl]-(7-methoxy-1,3-benzodioxol-5-yl)methanone
CID 145952468
1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone
CID 145954630
Benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 155566452
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10163036
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24956906
methyl 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410789

Frequently Asked Questions

What is the IUPAC name of methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate?
The IUPAC name of methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate (CID 10179162) is methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate.
What is the SMILES notation for methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate?
The canonical SMILES for methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate is COC(=O)c1nc(C)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate?
The InChIKey is MNOQPMSKKABAJD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-12-24-21(23(27)28-2)17-10-15-14-5-3-4-6-16(14)25-20(15)22(26(12)17)13-7-8-18-19(9-13)30-11-29-18/h3-9,22,25H,10-11H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate?
methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate is sourced from PubChem (CID 10179162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).