diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate

C30H33NO7 — CID 139254363

IUPACdiethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H]3c4ccccc4C(=O)[C@]2(C1)N3[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C30H33NO7/c1-4-37-27(34)29(28(35)38-5-2)17-20-16-23-21-13-9-10-14-22(21)25(32)30(20,18-29)31(23)24(26(33)36-3)15-19-11-7-6-8-12-19/h6-14,20,23-24H,4-5,15-18H2,1-3H3/t20-,23-,24+,30+/m0/s1
InChIKeyFOXLQFNZEKWQML-AEPSZFNXSA-N
MW519.59 g/mol
LogP3.68
Rot. Bonds8

About diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate

diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate (PubChem CID 139254363) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate
PubChem CID139254363
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Namediethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H]3c4ccccc4C(=O)[C@]2(C1)N3[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C30H33NO7/c1-4-37-27(34)29(28(35)38-5-2)17-20-16-23-21-13-9-10-14-22(21)25(32)30(20,18-29)31(23)24(26(33)36-3)15-19-11-7-6-8-12-19/h6-14,20,23-24H,4-5,15-18H2,1-3H3/t20-,23-,24+,30+/m0/s1
InChIKeyFOXLQFNZEKWQML-AEPSZFNXSA-N
XLogP3.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
The IUPAC name of diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate (CID 139254363) is diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate.
What is the SMILES notation for diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
The canonical SMILES for diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H]3c4ccccc4C(=O)[C@]2(C1)N3[C@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
The InChIKey is FOXLQFNZEKWQML-AEPSZFNXSA-N. The full InChI is InChI=1S/C30H33NO7/c1-4-37-27(34)29(28(35)38-5-2)17-20-16-23-21-13-9-10-14-22(21)25(32)30(20,18-29)31(23)24(26(33)36-3)15-19-11-7-6-8-12-19/h6-14,20,23-24H,4-5,15-18H2,1-3H3/t20-,23-,24+,30+/m0/s1.
What are the key properties of diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate has a molecular weight of 519.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate is sourced from PubChem (CID 139254363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).