2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide

C14H27N3O — CID 102682398

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N1CC2CCCNC2C1
InChIInChI=1S/C14H27N3O/c1-10(2)7-16-14(18)11(3)17-8-12-5-4-6-15-13(12)9-17/h10-13,15H,4-9H2,1-3H3,(H,16,18)
InChIKeyICROPWARKADVGU-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.83
Rot. Bonds4

About 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide (PubChem CID 102682398) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide
PubChem CID102682398
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N1CC2CCCNC2C1
InChIInChI=1S/C14H27N3O/c1-10(2)7-16-14(18)11(3)17-8-12-5-4-6-15-13(12)9-17/h10-13,15H,4-9H2,1-3H3,(H,16,18)
InChIKeyICROPWARKADVGU-UHFFFAOYSA-N
XLogP0.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide
CID 102682857
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropylpropanamide
CID 102683108
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentylpropanamide
CID 102682591
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-pentan-2-ylpropanamide
CID 102682327
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-carbamoylpropanamide
CID 102681960
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide
CID 102683231
ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 102682663
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-cyclohexylpropanamide
CID 64850648
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(2-methylpropyl)propanamide
CID 106672398
2-(3-methylpiperazin-1-yl)-N-(2-methylpropyl)propanamide;hydrochloride
CID 119924545
(4aS,7aS)-6-butan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678881
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propanamide
CID 64851610

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide (CID 102682398) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N1CC2CCCNC2C1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide?
The InChIKey is ICROPWARKADVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-10(2)7-16-14(18)11(3)17-8-12-5-4-6-15-13(12)9-17/h10-13,15H,4-9H2,1-3H3,(H,16,18).
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 253.39 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 102682398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).