methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate

C17H20N2O2 — CID 170405802

IUPACmethyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCOC(=O)C12CCCN(CCc3c1[nH]c1ccccc31)C2
InChIInChI=1S/C17H20N2O2/c1-21-16(20)17-8-4-9-19(11-17)10-7-13-12-5-2-3-6-14(12)18-15(13)17/h2-3,5-6,18H,4,7-11H2,1H3
InChIKeyAPQSPXVEDDUGGD-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.23
Rot. Bonds1

About methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate

methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 170405802) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
PubChem CID170405802
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCOC(=O)C12CCCN(CCc3c1[nH]c1ccccc31)C2
InChIInChI=1S/C17H20N2O2/c1-21-16(20)17-8-4-9-19(11-17)10-7-13-12-5-2-3-6-14(12)18-15(13)17/h2-3,5-6,18H,4,7-11H2,1H3
InChIKeyAPQSPXVEDDUGGD-UHFFFAOYSA-N
XLogP2.23
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate 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

methyl (1S,2S)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 171904540
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
methyl (1R,21S)-14-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,17-pentaene-1-carboxylate
CID 10760322
methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 10066724
methyl (16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 134974421
methyl 4-(2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-12b-yl)butanoate
CID 614514
methyl 5-benzyl-1,2,4a,6,7,12-hexahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
CID 102466564
methyl 2-[(1S)-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
CID 129405058
2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
CID 12863267
dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate
CID 54699416
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate
CID 139124759

Frequently Asked Questions

What is the IUPAC name of methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
The IUPAC name of methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 170405802) is methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate.
What is the SMILES notation for methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
The canonical SMILES for methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate is COC(=O)C12CCCN(CCc3c1[nH]c1ccccc31)C2.
What is the InChIKey of methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
The InChIKey is APQSPXVEDDUGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-21-16(20)17-8-4-9-19(11-17)10-7-13-12-5-2-3-6-14(12)18-15(13)17/h2-3,5-6,18H,4,7-11H2,1H3.
What are the key properties of methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 170405802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).