dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate

C31H35NO7 — CID 16725312

IUPACdimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
SMILESCCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]2C
InChIInChI=1S/C31H35NO7/c1-6-31(7-2)25-20(30(37)39-5)14-18(29(36)38-4)13-19-23(25)21(26(31)33)16(3)22-24(19)28(35)32(27(22)34)15-17-11-9-8-10-12-17/h8-12,14,16,19-20,22,24-25H,6-7,13,15H2,1-5H3/t16-,19+,20+,22-,24+,25?/m0/s1
InChIKeyBAPFNAHJGZWICQ-KBZNYHCFSA-N
MW533.62 g/mol
LogP3.65
Rot. Bonds6

About dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate

dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (PubChem CID 16725312) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
PubChem CID16725312
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Namedimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
SMILESCCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]2C
InChIInChI=1S/C31H35NO7/c1-6-31(7-2)25-20(30(37)39-5)14-18(29(36)38-4)13-19-23(25)21(26(31)33)16(3)22-24(19)28(35)32(27(22)34)15-17-11-9-8-10-12-17/h8-12,14,16,19-20,22,24-25H,6-7,13,15H2,1-5H3/t16-,19+,20+,22-,24+,25?/m0/s1
InChIKeyBAPFNAHJGZWICQ-KBZNYHCFSA-N
XLogP3.65
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate with MolForge

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Related Compounds

dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725273
dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725279
dimethyl (3R,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725291
dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725272
ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate
CID 135034630
dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725275
dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725285
dimethyl (3S,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 17757180
dimethyl (3S,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 17757184
dimethyl (3S,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 17757189
dimethyl (3R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 17757193
dimethyl (3R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 17757195

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The IUPAC name of dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (CID 16725312) is dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate.
What is the SMILES notation for dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The canonical SMILES for dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate is CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]2C.
What is the InChIKey of dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The InChIKey is BAPFNAHJGZWICQ-KBZNYHCFSA-N. The full InChI is InChI=1S/C31H35NO7/c1-6-31(7-2)25-20(30(37)39-5)14-18(29(36)38-4)13-19-23(25)21(26(31)33)16(3)22-24(19)28(35)32(27(22)34)15-17-11-9-8-10-12-17/h8-12,14,16,19-20,22,24-25H,6-7,13,15H2,1-5H3/t16-,19+,20+,22-,24+,25?/m0/s1.
What are the key properties of dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate has a molecular weight of 533.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate is sourced from PubChem (CID 16725312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).