methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate

C25H24N2O6 — CID 102422371

IUPACmethyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate
SMILESCOC(=O)[C@]12COc3ccccc3[C@H]1c1c(n(C)c(=O)n(C)c1=O)O[C@H]2c1ccc(C)cc1
InChIInChI=1S/C25H24N2O6/c1-14-9-11-15(12-10-14)20-25(23(29)31-4)13-32-17-8-6-5-7-16(17)19(25)18-21(28)26(2)24(30)27(3)22(18)33-20/h5-12,19-20H,13H2,1-4H3/t19-,20-,25+/m0/s1
InChIKeyJVWGPLGFEJUEJZ-ZYLNGJIFSA-N
MW448.48 g/mol
LogP2.21
Rot. Bonds2

About methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate

methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate (PubChem CID 102422371) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate
PubChem CID102422371
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namemethyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate
SMILESCOC(=O)[C@]12COc3ccccc3[C@H]1c1c(n(C)c(=O)n(C)c1=O)O[C@H]2c1ccc(C)cc1
InChIInChI=1S/C25H24N2O6/c1-14-9-11-15(12-10-14)20-25(23(29)31-4)13-32-17-8-6-5-7-16(17)19(25)18-21(28)26(2)24(30)27(3)22(18)33-20/h5-12,19-20H,13H2,1-4H3/t19-,20-,25+/m0/s1
InChIKeyJVWGPLGFEJUEJZ-ZYLNGJIFSA-N
XLogP2.21
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate with MolForge

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Related Compounds

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methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
CID 101459715
(5'S)-1,1',3,3'-tetramethyl-5'-phenylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
CID 125121936
methyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7160979
1,1',3,3'-tetramethyl-5'-phenylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262087
5'-(4-methoxyphenyl)-1,1',3,3'-tetramethylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262091
(5R)-5-(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1,3-dimethyl-5H-chromeno[2,3-d]pyrimidine-2,4-dione
CID 7076427
methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 139078567
methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate?
The IUPAC name of methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate (CID 102422371) is methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate?
The canonical SMILES for methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate is COC(=O)[C@]12COc3ccccc3[C@H]1c1c(n(C)c(=O)n(C)c1=O)O[C@H]2c1ccc(C)cc1.
What is the InChIKey of methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate?
The InChIKey is JVWGPLGFEJUEJZ-ZYLNGJIFSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14-9-11-15(12-10-14)20-25(23(29)31-4)13-32-17-8-6-5-7-16(17)19(25)18-21(28)26(2)24(30)27(3)22(18)33-20/h5-12,19-20H,13H2,1-4H3/t19-,20-,25+/m0/s1.
What are the key properties of methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate?
methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate is sourced from PubChem (CID 102422371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).