(4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride

C11H20ClN3O — CID 155845466

IUPAC(4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C11H19N3O.ClH/c15-11(13-9-3-4-9)14-6-8-2-1-5-12-10(8)7-14;/h8-10,12H,1-7H2,(H,13,15);1H/t8-,10+;/m0./s1
InChIKeyYLASBTILGJOZOO-KXNXZCPBSA-N
MW245.75 g/mol
LogP0.96
Rot. Bonds1

About (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride

(4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride (PubChem CID 155845466) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride
PubChem CID155845466
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name(4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C11H19N3O.ClH/c15-11(13-9-3-4-9)14-6-8-2-1-5-12-10(8)7-14;/h8-10,12H,1-7H2,(H,13,15);1H/t8-,10+;/m0./s1
InChIKeyYLASBTILGJOZOO-KXNXZCPBSA-N
XLogP0.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride with MolForge

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Related Compounds

(4aS,7aS)-N-propyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680650
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
CID 102680318
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropylpropanamide
CID 102683108
N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 107654345
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(azepan-1-yl)methanone
CID 102680616
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-cyclooctylmethanone
CID 102679761
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 102679762
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-methoxypropan-1-one
CID 102680279
(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680653
N-cyclobutyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 116658653

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride?
The IUPAC name of (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride (CID 155845466) is (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride.
What is the SMILES notation for (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride?
The canonical SMILES for (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride is Cl.O=C(NC1CC1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride?
The InChIKey is YLASBTILGJOZOO-KXNXZCPBSA-N. The full InChI is InChI=1S/C11H19N3O.ClH/c15-11(13-9-3-4-9)14-6-8-2-1-5-12-10(8)7-14;/h8-10,12H,1-7H2,(H,13,15);1H/t8-,10+;/m0./s1.
What are the key properties of (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride?
(4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride is sourced from PubChem (CID 155845466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).