methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate

C17H20N2O2 — CID 175863438

IUPACmethyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate
SMILESCOC(=O)C1CC2=C3C4=C/C=N\[C@@H]1C[C@H](CC3=NC4)C2C
InChIInChI=1S/C17H20N2O2/c1-9-11-5-14-13(17(20)21-2)7-12(9)16-10(3-4-18-14)8-19-15(16)6-11/h3-4,9,11,13-14H,5-8H2,1-2H3/b10-3?,18-4-/t9?,11-,13?,14-/m1/s1
InChIKeyUKMJJUVZHAASIH-PBLBIZRWSA-N
MW284.36 g/mol
LogP2.36
Rot. Bonds1

About methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate

methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate (PubChem CID 175863438) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate
PubChem CID175863438
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate
SMILESCOC(=O)C1CC2=C3C4=C/C=N\[C@@H]1C[C@H](CC3=NC4)C2C
InChIInChI=1S/C17H20N2O2/c1-9-11-5-14-13(17(20)21-2)7-12(9)16-10(3-4-18-14)8-19-15(16)6-11/h3-4,9,11,13-14H,5-8H2,1-2H3/b10-3?,18-4-/t9?,11-,13?,14-/m1/s1
InChIKeyUKMJJUVZHAASIH-PBLBIZRWSA-N
XLogP2.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate with MolForge

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
methyl 2-pyridin-2-ylcyclopropane-1-carboxylate
CID 91647742
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate
CID 178139036
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
dimethyl 6-methylcyclohex-4-ene-1,3-dicarboxylate
CID 58517083

Frequently Asked Questions

What is the IUPAC name of methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate?
The IUPAC name of methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate (CID 175863438) is methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate.
What is the SMILES notation for methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate?
The canonical SMILES for methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate is COC(=O)C1CC2=C3C4=C/C=N\[C@@H]1C[C@H](CC3=NC4)C2C.
What is the InChIKey of methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate?
The InChIKey is UKMJJUVZHAASIH-PBLBIZRWSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-9-11-5-14-13(17(20)21-2)7-12(9)16-10(3-4-18-14)8-19-15(16)6-11/h3-4,9,11,13-14H,5-8H2,1-2H3/b10-3?,18-4-/t9?,11-,13?,14-/m1/s1.
What are the key properties of methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate?
methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate is sourced from PubChem (CID 175863438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).