11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

C30H26N6O3 — CID 161435579

IUPAC11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILES[2H]C1([2H])N(C(=O)N2CCCCC2)Cc2cc(C#N)cc3c(C4=C(c5cnc6ccccn56)C(=O)CC4=O)cn(c23)C1([2H])[2H]
InChIInChI=1S/C30H26N6O3/c31-15-19-12-20-17-35(30(39)33-7-3-1-4-8-33)11-10-34-18-22(21(13-19)29(20)34)27-24(37)14-25(38)28(27)23-16-32-26-6-2-5-9-36(23)26/h2,5-6,9,12-13,16,18H,1,3-4,7-8,10-11,14,17H2/i10D2,11D2
InChIKeyYHPWJWNYVQKZIE-MKQHWYKPSA-N
MW522.60 g/mol
LogP4.03
Rot. Bonds2

About 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (PubChem CID 161435579) has the molecular formula C30H26N6O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

Molecular Properties

Compound Name11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
PubChem CID161435579
Molecular FormulaC30H26N6O3
Molecular Weight522.60 g/mol
Exact Mass522.23
IUPAC Name11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILES[2H]C1([2H])N(C(=O)N2CCCCC2)Cc2cc(C#N)cc3c(C4=C(c5cnc6ccccn56)C(=O)CC4=O)cn(c23)C1([2H])[2H]
InChIInChI=1S/C30H26N6O3/c31-15-19-12-20-17-35(30(39)33-7-3-1-4-8-33)11-10-34-18-22(21(13-19)29(20)34)27-24(37)14-25(38)28(27)23-16-32-26-6-2-5-9-36(23)26/h2,5-6,9,12-13,16,18H,1,3-4,7-8,10-11,14,17H2/i10D2,11D2
InChIKeyYHPWJWNYVQKZIE-MKQHWYKPSA-N
XLogP4.03
TPSA103.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The IUPAC name of 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (CID 161435579) is 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.
What is the SMILES notation for 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The canonical SMILES for 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is [2H]C1([2H])N(C(=O)N2CCCCC2)Cc2cc(C#N)cc3c(C4=C(c5cnc6ccccn56)C(=O)CC4=O)cn(c23)C1([2H])[2H].
What is the InChIKey of 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The InChIKey is YHPWJWNYVQKZIE-MKQHWYKPSA-N. The full InChI is InChI=1S/C30H26N6O3/c31-15-19-12-20-17-35(30(39)33-7-3-1-4-8-33)11-10-34-18-22(21(13-19)29(20)34)27-24(37)14-25(38)28(27)23-16-32-26-6-2-5-9-36(23)26/h2,5-6,9,12-13,16,18H,1,3-4,7-8,10-11,14,17H2/i10D2,11D2.
What are the key properties of 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile has a molecular weight of 522.60 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is sourced from PubChem (CID 161435579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).