1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C16H25N3O2 — CID 103195404

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H25N3O2/c20-15-11-5-3-7-19(14(11)9-17-15)16(21)13-8-10-4-1-2-6-12(10)18-13/h10-14,18H,1-9H2,(H,17,20)
InChIKeyGOUDWECMNQGEEQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.64
Rot. Bonds1

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195404) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195404
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H25N3O2/c20-15-11-5-3-7-19(14(11)9-17-15)16(21)13-8-10-4-1-2-6-12(10)18-13/h10-14,18H,1-9H2,(H,17,20)
InChIKeyGOUDWECMNQGEEQ-UHFFFAOYSA-N
XLogP0.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 43628220
1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313
1-(pyrrolidine-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195340
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3-methylpiperazin-2-one
CID 63608116
1-(thiomorpholine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195325
1-(5-methylpiperidine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196161
N'-hydroxy-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103198161
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
cyclopentyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 112738873
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634534
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
CID 87958450

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103195404) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2C(=O)C1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GOUDWECMNQGEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c20-15-11-5-3-7-19(14(11)9-17-15)16(21)13-8-10-4-1-2-6-12(10)18-13/h10-14,18H,1-9H2,(H,17,20).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 291.39 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).