(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H25N3O2 — CID 90651349

IUPAC(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccn(C(C)(C)C)c1)C2
InChIInChI=1S/C17H25N3O2/c1-17(2,3)20-8-7-13(10-20)16(22)19-9-12-5-6-14(11-19)18(4)15(12)21/h7-8,10,12,14H,5-6,9,11H2,1-4H3/t12-,14+/m1/s1
InChIKeyBDCXULDLARLACY-OCCSQVGLSA-N
MW303.41 g/mol
LogP1.94
Rot. Bonds1

About (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 90651349) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID90651349
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccn(C(C)(C)C)c1)C2
InChIInChI=1S/C17H25N3O2/c1-17(2,3)20-8-7-13(10-20)16(22)19-9-12-5-6-14(11-19)18(4)15(12)21/h7-8,10,12,14H,5-6,9,11H2,1-4H3/t12-,14+/m1/s1
InChIKeyBDCXULDLARLACY-OCCSQVGLSA-N
XLogP1.94
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133694
(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712944
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 90651979
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114622
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131521
[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 172663796
(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118264
(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726414
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77082109

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 90651349) is (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccn(C(C)(C)C)c1)C2.
What is the InChIKey of (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is BDCXULDLARLACY-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)20-8-7-13(10-20)16(22)19-9-12-5-6-14(11-19)18(4)15(12)21/h7-8,10,12,14H,5-6,9,11H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 303.41 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 90651349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).