[(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

C20H27N3O3 — CID 15939908

IUPAC[(1S,2S,4S,9R,10R)-16-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](C(=O)N4CCCC[C@H]34)[C@@H]2C1)c1ccc[nH]1
InChIInChI=1S/C20H27N3O3/c24-19-15-10-13(17-5-1-2-8-23(17)19)12-22-9-6-14(11-18(15)22)26-20(25)16-4-3-7-21-16/h3-4,7,13-15,17-18,21H,1-2,5-6,8-12H2/t13-,14+,15+,17-,18+/m1/s1
InChIKeyDDQYUQPEQYHDHG-WBOSRHFRSA-N
MW357.45 g/mol
LogP2.04
Rot. Bonds2

About [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

[(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate (PubChem CID 15939908) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
PubChem CID15939908
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(1S,2S,4S,9R,10R)-16-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](C(=O)N4CCCC[C@H]34)[C@@H]2C1)c1ccc[nH]1
InChIInChI=1S/C20H27N3O3/c24-19-15-10-13(17-5-1-2-8-23(17)19)12-22-9-6-14(11-18(15)22)26-20(25)16-4-3-7-21-16/h3-4,7,13-15,17-18,21H,1-2,5-6,8-12H2/t13-,14+,15+,17-,18+/m1/s1
InChIKeyDDQYUQPEQYHDHG-WBOSRHFRSA-N
XLogP2.04
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4S,9R,10R)-16-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

[(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
[(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
[10-(1H-pyrrole-2-carbonyloxy)-9-tricyclo[6.2.1.02,7]undecanyl] 1H-pyrrole-2-carboxylate
CID 170674267
1-cyclohexyloxycarbonyloxyethyl 1H-pyrrole-2-carboxylate
CID 141101491
cyclohexyl(1H-pyrrol-2-yl)methanone
CID 13432026
2-(3-methoxypyrrolidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 103535592
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 65319975
1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
CID 97386965
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157014776
[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
CID 133136869
2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone
CID 114457367
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(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) is [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1S,2S,4S,9R,10R)-16-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](C(=O)N4CCCC[C@H]34)[C@@H]2C1)c1ccc[nH]1.
What is the InChIKey of [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is DDQYUQPEQYHDHG-WBOSRHFRSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-19-15-10-13(17-5-1-2-8-23(17)19)12-22-9-6-14(11-18(15)22)26-20(25)16-4-3-7-21-16/h3-4,7,13-15,17-18,21H,1-2,5-6,8-12H2/t13-,14+,15+,17-,18+/m1/s1.
What are the key properties of [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
[(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,9R,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15939908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).