(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide

C17H23N3O2 — CID 97460952

IUPAC(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2c1ccccc1
InChIInChI=1S/C17H23N3O2/c1-12(2)18-17(22)19-11-10-15-14(19)8-9-16(21)20(15)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
InChIKeyBRDJUBLFFIJZGQ-GJZGRUSLSA-N
MW301.39 g/mol
LogP2.37
Rot. Bonds2

About (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide

(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide (PubChem CID 97460952) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
PubChem CID97460952
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2c1ccccc1
InChIInChI=1S/C17H23N3O2/c1-12(2)18-17(22)19-11-10-15-14(19)8-9-16(21)20(15)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
InChIKeyBRDJUBLFFIJZGQ-GJZGRUSLSA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,7aS)-5-oxo-N-propan-2-yl-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155843095
(3aR,7aR)-1-(2-methoxyacetyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422960
(3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802171
(3aS,7aS)-1-(6-methylpyridine-2-carbonyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171672927
3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
CID 124784609
(3aS,7aS)-1-(3-fluoropyridine-4-carbonyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97387139
N-butan-2-yl-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110406874
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
CID 125262393
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124912770
(3aS,7aS)-4-phenyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023695
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024051

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
The IUPAC name of (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide (CID 97460952) is (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide.
What is the SMILES notation for (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
The canonical SMILES for (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide is CC(C)NC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2c1ccccc1.
What is the InChIKey of (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
The InChIKey is BRDJUBLFFIJZGQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)18-17(22)19-11-10-15-14(19)8-9-16(21)20(15)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,22)/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide is sourced from PubChem (CID 97460952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).