methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate

C21H22N2O4 — CID 163061978

IUPACmethyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate
SMILESCOC(=O)N1c2ccc(OC)cc2C23CC45C=CC(=O)N4CCC12C3CC5
InChIInChI=1S/C21H22N2O4/c1-26-13-3-4-15-14(11-13)20-12-19-7-5-16(20)21(20,23(15)18(25)27-2)9-10-22(19)17(24)6-8-19/h3-4,6,8,11,16H,5,7,9-10,12H2,1-2H3
InChIKeySSPSJUOUNMQACS-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.61
Rot. Bonds1

About methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate

methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate (PubChem CID 163061978) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate
PubChem CID163061978
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate
SMILESCOC(=O)N1c2ccc(OC)cc2C23CC45C=CC(=O)N4CCC12C3CC5
InChIInChI=1S/C21H22N2O4/c1-26-13-3-4-15-14(11-13)20-12-19-7-5-16(20)21(20,23(15)18(25)27-2)9-10-22(19)17(24)6-8-19/h3-4,6,8,11,16H,5,7,9-10,12H2,1-2H3
InChIKeySSPSJUOUNMQACS-UHFFFAOYSA-N
XLogP2.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate with MolForge

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Related Compounds

methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
CID 135066592
methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate
CID 11280506
tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
CID 102113031
1-tert-butyl-5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylic acid
CID 91503826
methyl (13E)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 14502838
methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 162903042
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride
CID 19075031
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-piperidin-4-ylmethanone
CID 61261030
6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 23052978
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
1-(2,5-dimethoxyphenyl)-2-methylcyclopentan-1-ol
CID 65049668

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate?
The IUPAC name of methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate (CID 163061978) is methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate.
What is the SMILES notation for methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate?
The canonical SMILES for methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate is COC(=O)N1c2ccc(OC)cc2C23CC45C=CC(=O)N4CCC12C3CC5.
What is the InChIKey of methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate?
The InChIKey is SSPSJUOUNMQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-13-3-4-15-14(11-13)20-12-19-7-5-16(20)21(20,23(15)18(25)27-2)9-10-22(19)17(24)6-8-19/h3-4,6,8,11,16H,5,7,9-10,12H2,1-2H3.
What are the key properties of methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate?
methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate is sourced from PubChem (CID 163061978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).