3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde

C18H23N3O — CID 174571072

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
SMILESNC1CCN(CC2CN3c4c(cccc42)C=CC3C=O)CC1
InChIInChI=1S/C18H23N3O/c19-15-6-8-20(9-7-15)10-14-11-21-16(12-22)5-4-13-2-1-3-17(14)18(13)21/h1-5,12,14-16H,6-11,19H2
InChIKeyIKPAGTYAZVWMLW-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.61
Rot. Bonds3

About 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde

3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde (PubChem CID 174571072) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
PubChem CID174571072
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
SMILESNC1CCN(CC2CN3c4c(cccc42)C=CC3C=O)CC1
InChIInChI=1S/C18H23N3O/c19-15-6-8-20(9-7-15)10-14-11-21-16(12-22)5-4-13-2-1-3-17(14)18(13)21/h1-5,12,14-16H,6-11,19H2
InChIKeyIKPAGTYAZVWMLW-UHFFFAOYSA-N
XLogP1.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 68684957
2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-4-yl]ethanamine
CID 66417765
(3R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-3-amine
CID 102985398
10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
CID 68555751
1-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-4-amine
CID 105470445
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 65262476
2-ethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-amine
CID 155006137
1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidine-3-carboxamide
CID 126798297
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
2-(4-aminopiperidin-1-yl)-N-(1-phenylbutyl)acetamide
CID 79322712
1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-amine
CID 22573243
2-[2-(3-aminopyrrolidin-1-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 119917686

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
The IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde (CID 174571072) is 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde.
What is the SMILES notation for 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
The canonical SMILES for 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde is NC1CCN(CC2CN3c4c(cccc42)C=CC3C=O)CC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
The InChIKey is IKPAGTYAZVWMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c19-15-6-8-20(9-7-15)10-14-11-21-16(12-22)5-4-13-2-1-3-17(14)18(13)21/h1-5,12,14-16H,6-11,19H2.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde has a molecular weight of 297.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde is sourced from PubChem (CID 174571072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).