5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one

C29H27N7O2 — CID 155176820

IUPAC5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one
SMILESC#Cc1cc2c3c(c1)c(-c1[nH][nH]c(=O)c1-c1cnc4ccccn14)cn3CCN(C(=O)N1CCCCC1)C2
InChIInChI=1S/C29H27N7O2/c1-2-19-14-20-17-35(29(38)33-9-5-3-6-10-33)13-12-34-18-22(21(15-19)27(20)34)26-25(28(37)32-31-26)23-16-30-24-8-4-7-11-36(23)24/h1,4,7-8,11,14-16,18H,3,5-6,9-10,12-13,17H2,(H2,31,32,37)
InChIKeyIYZZNRZNZDLYLV-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.04
Rot. Bonds2

About 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one

5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one (PubChem CID 155176820) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one
PubChem CID155176820
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Name5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one
SMILESC#Cc1cc2c3c(c1)c(-c1[nH][nH]c(=O)c1-c1cnc4ccccn14)cn3CCN(C(=O)N1CCCCC1)C2
InChIInChI=1S/C29H27N7O2/c1-2-19-14-20-17-35(29(38)33-9-5-3-6-10-33)13-12-34-18-22(21(15-19)27(20)34)26-25(28(37)32-31-26)23-16-30-24-8-4-7-11-36(23)24/h1,4,7-8,11,14-16,18H,3,5-6,9-10,12-13,17H2,(H2,31,32,37)
InChIKeyIYZZNRZNZDLYLV-UHFFFAOYSA-N
XLogP4.04
TPSA94.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one (CID 155176820) is 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one is C#Cc1cc2c3c(c1)c(-c1[nH][nH]c(=O)c1-c1cnc4ccccn14)cn3CCN(C(=O)N1CCCCC1)C2.
What is the InChIKey of 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one?
The InChIKey is IYZZNRZNZDLYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-2-19-14-20-17-35(29(38)33-9-5-3-6-10-33)13-12-34-18-22(21(15-19)27(20)34)26-25(28(37)32-31-26)23-16-30-24-8-4-7-11-36(23)24/h1,4,7-8,11,14-16,18H,3,5-6,9-10,12-13,17H2,(H2,31,32,37).
What are the key properties of 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one?
5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one has a molecular weight of 505.58 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-ethynyl-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 155176820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).