3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C26H27N5 — CID 143910519

IUPAC3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCC#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1CC1CCN(CC)CC1
InChIInChI=1S/C26H27N5/c1-3-5-23-21(14-18-8-12-31(4-2)13-9-18)25-22-15-20(19-6-10-27-11-7-19)16-29-26(22)30-24(25)17-28-23/h6-7,10-11,15-18H,4,8-9,12-14H2,1-2H3,(H,29,30)
InChIKeyMRWNPQBOFGQUAU-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.82
Rot. Bonds4

About 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 143910519) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID143910519
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCC#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1CC1CCN(CC)CC1
InChIInChI=1S/C26H27N5/c1-3-5-23-21(14-18-8-12-31(4-2)13-9-18)25-22-15-20(19-6-10-27-11-7-19)16-29-26(22)30-24(25)17-28-23/h6-7,10-11,15-18H,4,8-9,12-14H2,1-2H3,(H,29,30)
InChIKeyMRWNPQBOFGQUAU-UHFFFAOYSA-N
XLogP4.82
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Related Compounds

2-Amino-1-Methyl-6-Phenylimidazo(4,5-b)Pyridine
CID 1530
Glu-P 1
CID 49971
Miransertib
CID 53262401
2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
2-((4-pyridin-2-ylpiperazine-1-yl)methyl)-1H-benzimidazole
CID 5025739
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
BN-81,644
CID 9802572
5,7-diphenyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine
CID 16109428
2,6-Diphenyl-8-(1-ethylpropyl)-1-deazapurine
CID 16109429
2-(2-methylpropyl)-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
CID 44418996
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 143910519) is 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CC#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1CC1CCN(CC)CC1.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is MRWNPQBOFGQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5/c1-3-5-23-21(14-18-8-12-31(4-2)13-9-18)25-22-15-20(19-6-10-27-11-7-19)16-29-26(22)30-24(25)17-28-23/h6-7,10-11,15-18H,4,8-9,12-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 409.54 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)methyl]-4-prop-1-ynyl-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 143910519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).