2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial

C17H23N3O2 — CID 173252783

IUPAC2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial
SMILESO=CC(C=O)N1CCCC(Cc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C17H23N3O2/c21-11-16(12-22)20-8-2-3-13(10-20)9-15-6-5-14-4-1-7-18-17(14)19-15/h5-6,11-13,16H,1-4,7-10H2,(H,18,19)
InChIKeyKWTUATIFPIMUIU-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.46
Rot. Bonds5

About 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial

2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial (PubChem CID 173252783) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial.

Molecular Properties

Compound Name2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial
PubChem CID173252783
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial
SMILESO=CC(C=O)N1CCCC(Cc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C17H23N3O2/c21-11-16(12-22)20-8-2-3-13(10-20)9-15-6-5-14-4-1-7-18-17(14)19-15/h5-6,11-13,16H,1-4,7-10H2,(H,18,19)
InChIKeyKWTUATIFPIMUIU-UHFFFAOYSA-N
XLogP1.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carboxylate
CID 12017167
7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid
CID 177029435
(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 146608952
(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate
CID 147972017
2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
CID 135312187
2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312333
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-ol
CID 165121371
7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 162460285
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetic acid
CID 22570252
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-4-carboxamide
CID 175876666
7-ethyl-1,2,3,4-tetrahydro-1,8-naphthyridine;molecular hydrogen
CID 176962671

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial?
The IUPAC name of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial (CID 173252783) is 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial.
What is the SMILES notation for 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial?
The canonical SMILES for 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial is O=CC(C=O)N1CCCC(Cc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial?
The InChIKey is KWTUATIFPIMUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-11-16(12-22)20-8-2-3-13(10-20)9-15-6-5-14-4-1-7-18-17(14)19-15/h5-6,11-13,16H,1-4,7-10H2,(H,18,19).
What are the key properties of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial?
2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial has a molecular weight of 301.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial is sourced from PubChem (CID 173252783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).