2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde

C14H18ClN3O — CID 164951163

IUPAC2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde
SMILESCC1(CC=O)C[C@H]2CN(c3cnc(Cl)cn3)C[C@H]2C1
InChIInChI=1S/C14H18ClN3O/c1-14(2-3-19)4-10-8-18(9-11(10)5-14)13-7-16-12(15)6-17-13/h3,6-7,10-11H,2,4-5,8-9H2,1H3/t10-,11+,14?
InChIKeyHDQSEBXZORINCS-BVUQATHDSA-N
MW279.77 g/mol
LogP2.57
Rot. Bonds3

About 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde

2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde (PubChem CID 164951163) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde
PubChem CID164951163
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde
SMILESCC1(CC=O)C[C@H]2CN(c3cnc(Cl)cn3)C[C@H]2C1
InChIInChI=1S/C14H18ClN3O/c1-14(2-3-19)4-10-8-18(9-11(10)5-14)13-7-16-12(15)6-17-13/h3,6-7,10-11H,2,4-5,8-9H2,1H3/t10-,11+,14?
InChIKeyHDQSEBXZORINCS-BVUQATHDSA-N
XLogP2.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloropyrazin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 131218863
2-(5-chloropyrazin-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 155406135
[3-(5-chloropyrazin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 163209145
3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 134436290
4-(5-chloropyrazin-2-yl)-2,2-dimethylmorpholine
CID 130792525
(3R)-1-(5-chloropyrazin-2-yl)pyrrolidin-3-ol
CID 129416138
(3S)-1-(5-chloropyrazin-2-yl)pyrrolidin-3-ol
CID 129416146
2-[1-(5-chloropyrazin-2-yl)pyrrolidin-3-yl]ethanol
CID 130986944
(1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 175729315
2-(5-chloropyrazin-2-yl)-5-methoxy-2-azatricyclo[3.3.1.13,7]decane
CID 155405922
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-4-pyridinyl]methyl]ethanamine
CID 114926849
[(3S,4S)-1-(5-chloropyrazin-2-yl)-3-hydroxypiperidin-4-yl] carbamate
CID 175183971

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde?
The IUPAC name of 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde (CID 164951163) is 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde?
The canonical SMILES for 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde is CC1(CC=O)C[C@H]2CN(c3cnc(Cl)cn3)C[C@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde?
The InChIKey is HDQSEBXZORINCS-BVUQATHDSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2-3-19)4-10-8-18(9-11(10)5-14)13-7-16-12(15)6-17-13/h3,6-7,10-11H,2,4-5,8-9H2,1H3/t10-,11+,14?.
What are the key properties of 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde?
2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde has a molecular weight of 279.77 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-(5-chloropyrazin-2-yl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetaldehyde is sourced from PubChem (CID 164951163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).