dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate

C24H30N2O6 — CID 102432938

IUPACdipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
SMILESCCOC(=O)/C=C1\c2ccccc2[C@H]2[C@@H]1[C@H]1C[C@@H]2N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C24H30N2O6/c1-6-30-20(27)11-17-15-9-7-8-10-16(15)21-18-12-19(22(17)21)26(24(29)32-14(4)5)25(18)23(28)31-13(2)3/h7-11,13-14,18-19,21-22H,6,12H2,1-5H3/b17-11+/t18-,19+,21+,22-/m0/s1
InChIKeyMZOIFAMXYDTOEK-OOPPDPSHSA-N
MW442.51 g/mol
LogP4.11
Rot. Bonds4

About dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate

dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate (PubChem CID 102432938) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
PubChem CID102432938
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namedipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
SMILESCCOC(=O)/C=C1\c2ccccc2[C@H]2[C@@H]1[C@H]1C[C@@H]2N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C24H30N2O6/c1-6-30-20(27)11-17-15-9-7-8-10-16(15)21-18-12-19(22(17)21)26(24(29)32-14(4)5)25(18)23(28)31-13(2)3/h7-11,13-14,18-19,21-22H,6,12H2,1-5H3/b17-11+/t18-,19+,21+,22-/m0/s1
InChIKeyMZOIFAMXYDTOEK-OOPPDPSHSA-N
XLogP4.11
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
The IUPAC name of dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate (CID 102432938) is dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate is CCOC(=O)/C=C1\c2ccccc2[C@H]2[C@@H]1[C@H]1C[C@@H]2N(C(=O)OC(C)C)N1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
The InChIKey is MZOIFAMXYDTOEK-OOPPDPSHSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-6-30-20(27)11-17-15-9-7-8-10-16(15)21-18-12-19(22(17)21)26(24(29)32-14(4)5)25(18)23(28)31-13(2)3/h7-11,13-14,18-19,21-22H,6,12H2,1-5H3/b17-11+/t18-,19+,21+,22-/m0/s1.
What are the key properties of dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate has a molecular weight of 442.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate is sourced from PubChem (CID 102432938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).