[(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

C20H27N3O4 — CID 163185795

IUPAC[(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@H]1CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@@H]34)[C@@H]2[C@@H]1O)c1ccc[nH]1
InChIInChI=1S/C20H27N3O4/c24-17-5-1-4-15-12-9-13(11-23(15)17)18-19(25)16(6-8-22(18)10-12)27-20(26)14-3-2-7-21-14/h2-3,7,12-13,15-16,18-19,21,25H,1,4-6,8-11H2/t12-,13-,15+,16+,18-,19-/m1/s1
InChIKeyUZQRTUHIAXQEDA-UEEHGTSNSA-N
MW373.45 g/mol
LogP1.01
Rot. Bonds2

About [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

[(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate (PubChem CID 163185795) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
PubChem CID163185795
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@H]1CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@@H]34)[C@@H]2[C@@H]1O)c1ccc[nH]1
InChIInChI=1S/C20H27N3O4/c24-17-5-1-4-15-12-9-13(11-23(15)17)18-19(25)16(6-8-22(18)10-12)27-20(26)14-3-2-7-21-14/h2-3,7,12-13,15-16,18-19,21,25H,1,4-6,8-11H2/t12-,13-,15+,16+,18-,19-/m1/s1
InChIKeyUZQRTUHIAXQEDA-UEEHGTSNSA-N
XLogP1.01
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate (CID 163185795) is [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate is O=C(O[C@H]1CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@@H]34)[C@@H]2[C@@H]1O)c1ccc[nH]1.
What is the InChIKey of [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is UZQRTUHIAXQEDA-UEEHGTSNSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-17-5-1-4-15-12-9-13(11-23(15)17)18-19(25)16(6-8-22(18)10-12)27-20(26)14-3-2-7-21-14/h2-3,7,12-13,15-16,18-19,21,25H,1,4-6,8-11H2/t12-,13-,15+,16+,18-,19-/m1/s1.
What are the key properties of [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
[(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,9R,10S)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 163185795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).