dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate

C27H35N3O5 — CID 102127146

IUPACdipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate
SMILESCC(C)OC(=O)N1[C@@H]2C(=C3CCCCCC3)[C@@H]([C@H]3c4ccccc4C(=O)N[C@H]32)N1C(=O)OC(C)C
InChIInChI=1S/C27H35N3O5/c1-15(2)34-26(32)29-23-20(17-11-7-5-6-8-12-17)24(30(29)27(33)35-16(3)4)22-21(23)18-13-9-10-14-19(18)25(31)28-22/h9-10,13-16,21-24H,5-8,11-12H2,1-4H3,(H,28,31)/t21-,22+,23-,24+/m0/s1
InChIKeyVBAYYECXENJSDU-UARRHKHWSA-N
MW481.59 g/mol
LogP4.91
Rot. Bonds2

About dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate

dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate (PubChem CID 102127146) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate
PubChem CID102127146
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Namedipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate
SMILESCC(C)OC(=O)N1[C@@H]2C(=C3CCCCCC3)[C@@H]([C@H]3c4ccccc4C(=O)N[C@H]32)N1C(=O)OC(C)C
InChIInChI=1S/C27H35N3O5/c1-15(2)34-26(32)29-23-20(17-11-7-5-6-8-12-17)24(30(29)27(33)35-16(3)4)22-21(23)18-13-9-10-14-19(18)25(31)28-22/h9-10,13-16,21-24H,5-8,11-12H2,1-4H3,(H,28,31)/t21-,22+,23-,24+/m0/s1
InChIKeyVBAYYECXENJSDU-UARRHKHWSA-N
XLogP4.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate (CID 102127146) is dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate is CC(C)OC(=O)N1[C@@H]2C(=C3CCCCCC3)[C@@H]([C@H]3c4ccccc4C(=O)N[C@H]32)N1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate?
The InChIKey is VBAYYECXENJSDU-UARRHKHWSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-15(2)34-26(32)29-23-20(17-11-7-5-6-8-12-17)24(30(29)27(33)35-16(3)4)22-21(23)18-13-9-10-14-19(18)25(31)28-22/h9-10,13-16,21-24H,5-8,11-12H2,1-4H3,(H,28,31)/t21-,22+,23-,24+/m0/s1.
What are the key properties of dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate?
dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate has a molecular weight of 481.59 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,2S,11R,12R)-15-cycloheptylidene-9-oxo-10,13,14-triazatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene-13,14-dicarboxylate is sourced from PubChem (CID 102127146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).