methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate

C29H30N2O5 — CID 51574601

IUPACmethyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(C)cc3C(C)=C[C@@H]21
InChIInChI=1S/C29H30N2O5/c1-15-11-12-20-18(13-15)16(2)14-21-22-23(24(30(20)21)25(32)29(3,4)5)27(34)31(26(22)33)19-10-8-7-9-17(19)28(35)36-6/h7-14,21-24H,1-6H3/t21-,22-,23-,24+/m0/s1
InChIKeyMUCKZIZNUJMHAC-NEWJYFPISA-N
MW486.57 g/mol
LogP4.18
Rot. Bonds3

About methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate

methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate (PubChem CID 51574601) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate
PubChem CID51574601
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Namemethyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(C)cc3C(C)=C[C@@H]21
InChIInChI=1S/C29H30N2O5/c1-15-11-12-20-18(13-15)16(2)14-21-22-23(24(30(20)21)25(32)29(3,4)5)27(34)31(26(22)33)19-10-8-7-9-17(19)28(35)36-6/h7-14,21-24H,1-6H3/t21-,22-,23-,24+/m0/s1
InChIKeyMUCKZIZNUJMHAC-NEWJYFPISA-N
XLogP4.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate with MolForge

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Related Compounds

(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6589092
(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40936868
(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124825908
(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124773627
methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate
CID 5195781
(10R,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124812993
(10S,11R,15S,16R)-13-(2-methoxyethyl)-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771634
methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 40736648
methyl 2-[(1R,2S,6S,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98418648
ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
CID 3695141
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11906823

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate?
The IUPAC name of methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate (CID 51574601) is methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate.
What is the SMILES notation for methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate?
The canonical SMILES for methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(C)cc3C(C)=C[C@@H]21.
What is the InChIKey of methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate?
The InChIKey is MUCKZIZNUJMHAC-NEWJYFPISA-N. The full InChI is InChI=1S/C29H30N2O5/c1-15-11-12-20-18(13-15)16(2)14-21-22-23(24(30(20)21)25(32)29(3,4)5)27(34)31(26(22)33)19-10-8-7-9-17(19)28(35)36-6/h7-14,21-24H,1-6H3/t21-,22-,23-,24+/m0/s1.
What are the key properties of methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate?
methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate has a molecular weight of 486.57 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate is sourced from PubChem (CID 51574601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).