1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde

C17H30N2O — CID 79946281

IUPAC1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde
SMILESCC1CN2CCCC2CN1CC1(C=O)CCCCCC1
InChIInChI=1S/C17H30N2O/c1-15-11-18-10-6-7-16(18)12-19(15)13-17(14-20)8-4-2-3-5-9-17/h14-16H,2-13H2,1H3
InChIKeyPAUXYWJWVFPZHQ-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.69
Rot. Bonds3

About 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde

1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde (PubChem CID 79946281) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde
PubChem CID79946281
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde
SMILESCC1CN2CCCC2CN1CC1(C=O)CCCCCC1
InChIInChI=1S/C17H30N2O/c1-15-11-18-10-6-7-16(18)12-19(15)13-17(14-20)8-4-2-3-5-9-17/h14-16H,2-13H2,1H3
InChIKeyPAUXYWJWVFPZHQ-UHFFFAOYSA-N
XLogP2.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cyclohexyl]methyl]ethanamine
CID 79933967
1-[(2-methylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 62277310
2-[[1-(bromomethyl)cyclopropyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943596
2-[(3-ethylpiperidin-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79944035
2-[[1-(bromomethyl)cyclobutyl]methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79935200
2-ethyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 112734151
N-[[1-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]cyclopentyl]methyl]ethanamine
CID 79916334
1-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]cyclobutan-1-amine
CID 79943724
2-ethyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]butanal
CID 79946150
3-methyl-1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 79933142
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-one
CID 79943883
3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-one
CID 79943168

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde?
The IUPAC name of 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde (CID 79946281) is 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde.
What is the SMILES notation for 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde?
The canonical SMILES for 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde is CC1CN2CCCC2CN1CC1(C=O)CCCCCC1.
What is the InChIKey of 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde?
The InChIKey is PAUXYWJWVFPZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-15-11-18-10-6-7-16(18)12-19(15)13-17(14-20)8-4-2-3-5-9-17/h14-16H,2-13H2,1H3.
What are the key properties of 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde?
1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde has a molecular weight of 278.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cycloheptane-1-carbaldehyde is sourced from PubChem (CID 79946281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).