[(1R,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

C20H27N3O4 — CID 154497457

IUPAC[(1R,2S,4S,9R,10R,12S)-12-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)C[C@@H](O)C[C@H]34)[C@@H]2C1)c1ccc[nH]1
InChIInChI=1S/C20H27N3O4/c24-14-7-18-12-6-13(11-23(18)19(25)8-14)17-9-15(3-5-22(17)10-12)27-20(26)16-2-1-4-21-16/h1-2,4,12-15,17-18,21,24H,3,5-11H2/t12-,13-,14+,15+,17+,18-/m1/s1
InChIKeyMDJQHHOIXSBKRX-NREAYSRSSA-N
MW373.45 g/mol
LogP1.01
Rot. Bonds2

About [(1R,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

[(1R,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate (PubChem CID 154497457) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(1R,2S,4S,9R,10R,12S)-12-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,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
PubChem CID154497457
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[(1R,2S,4S,9R,10R,12S)-12-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)C[C@@H](O)C[C@H]34)[C@@H]2C1)c1ccc[nH]1
InChIInChI=1S/C20H27N3O4/c24-14-7-18-12-6-13(11-23(18)19(25)8-14)17-9-15(3-5-22(17)10-12)27-20(26)16-2-1-4-21-16/h1-2,4,12-15,17-18,21,24H,3,5-11H2/t12-,13-,14+,15+,17+,18-/m1/s1
InChIKeyMDJQHHOIXSBKRX-NREAYSRSSA-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,2S,4S,9R,10R,12S)-12-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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Related Compounds

[(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
CID 15939908
(1S,2R,9S,10S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 21139805
(1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 15939845
[10-(1H-pyrrole-2-carbonyloxy)-9-tricyclo[6.2.1.02,7]undecanyl] 1H-pyrrole-2-carboxylate
CID 170674267
2-(3-methoxypyrrolidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 103535592
[(1R,2S,4S,9S,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-2-methylbut-2-enoate
CID 162938318
[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97460075
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871479
1-cyclohexyloxycarbonyloxyethyl 1H-pyrrole-2-carboxylate
CID 141101491
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 65319975
(1R,2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 163184988
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate
CID 73157715

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,9R,10R,12S)-12-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,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate (CID 154497457) is [(1R,2S,4S,9R,10R,12S)-12-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,2S,4S,9R,10R,12S)-12-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,2S,4S,9R,10R,12S)-12-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)C[C@@H](O)C[C@H]34)[C@@H]2C1)c1ccc[nH]1.
What is the InChIKey of [(1R,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is MDJQHHOIXSBKRX-NREAYSRSSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-14-7-18-12-6-13(11-23(18)19(25)8-14)17-9-15(3-5-22(17)10-12)27-20(26)16-2-1-4-21-16/h1-2,4,12-15,17-18,21,24H,3,5-11H2/t12-,13-,14+,15+,17+,18-/m1/s1.
What are the key properties of [(1R,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
[(1R,2S,4S,9R,10R,12S)-12-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,2S,4S,9R,10R,12S)-12-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 154497457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).