(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine

C12H16ClN3 — CID 169123246

IUPAC(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESClc1ccc(N2CC[C@H]3CNCC[C@H]32)nc1
InChIInChI=1S/C12H16ClN3/c13-10-1-2-12(15-8-10)16-6-4-9-7-14-5-3-11(9)16/h1-2,8-9,11,14H,3-7H2/t9-,11+/m0/s1
InChIKeyQQTRWZUKVLCIAK-GXSJLCMTSA-N
MW237.73 g/mol
LogP1.92
Rot. Bonds1

About (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine

(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine (PubChem CID 169123246) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
PubChem CID169123246
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESClc1ccc(N2CC[C@H]3CNCC[C@H]32)nc1
InChIInChI=1S/C12H16ClN3/c13-10-1-2-12(15-8-10)16-6-4-9-7-14-5-3-11(9)16/h1-2,8-9,11,14H,3-7H2/t9-,11+/m0/s1
InChIKeyQQTRWZUKVLCIAK-GXSJLCMTSA-N
XLogP1.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine with MolForge

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Related Compounds

(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727780
(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 154908067
7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647012
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 87137238
(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599149
(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 66757627
(3R,4R)-3-[(2S)-1-(5-chloro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129352736
(3S,4R)-3-[(2R)-1-(5-chloro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129352735
1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 22646843
3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane
CID 24752287
(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 169122934
7-(5-fluoro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647177

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The IUPAC name of (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine (CID 169123246) is (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine is Clc1ccc(N2CC[C@H]3CNCC[C@H]32)nc1.
What is the InChIKey of (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The InChIKey is QQTRWZUKVLCIAK-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-10-1-2-12(15-8-10)16-6-4-9-7-14-5-3-11(9)16/h1-2,8-9,11,14H,3-7H2/t9-,11+/m0/s1.
What are the key properties of (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine has a molecular weight of 237.73 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 169123246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).