6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide

C32H32N8O3 — CID 167620716

IUPAC6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
SMILESCN1CCC(CN(C)C(=O)N2CCn3nc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(C#N)cc(c43)C2)CC1
InChIInChI=1S/C32H32N8O3/c1-36-9-6-20(7-10-36)18-37(2)32(43)38-11-12-40-31-22(19-38)13-21(16-33)14-23(31)30(35-40)29-26(42)15-25(41)28(29)24-17-34-27-5-3-4-8-39(24)27/h3-5,8,13-14,17,20H,6-7,9-12,15,18-19H2,1-2H3
InChIKeyMJZGLRAEZUQMRP-UHFFFAOYSA-N
MW576.66 g/mol
LogP3.22
Rot. Bonds4

About 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide

6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 167620716) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide.

Molecular Properties

Compound Name6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
PubChem CID167620716
Molecular FormulaC32H32N8O3
Molecular Weight576.66 g/mol
Exact Mass576.26
IUPAC Name6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
SMILESCN1CCC(CN(C)C(=O)N2CCn3nc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(C#N)cc(c43)C2)CC1
InChIInChI=1S/C32H32N8O3/c1-36-9-6-20(7-10-36)18-37(2)32(43)38-11-12-40-31-22(19-38)13-21(16-33)14-23(31)30(35-40)29-26(42)15-25(41)28(29)24-17-34-27-5-3-4-8-39(24)27/h3-5,8,13-14,17,20H,6-7,9-12,15,18-19H2,1-2H3
InChIKeyMJZGLRAEZUQMRP-UHFFFAOYSA-N
XLogP3.22
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?
The IUPAC name of 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide (CID 167620716) is 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide.
What is the SMILES notation for 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?
The canonical SMILES for 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide is CN1CCC(CN(C)C(=O)N2CCn3nc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(C#N)cc(c43)C2)CC1.
What is the InChIKey of 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?
The InChIKey is MJZGLRAEZUQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O3/c1-36-9-6-20(7-10-36)18-37(2)32(43)38-11-12-40-31-22(19-38)13-21(16-33)14-23(31)30(35-40)29-26(42)15-25(41)28(29)24-17-34-27-5-3-4-8-39(24)27/h3-5,8,13-14,17,20H,6-7,9-12,15,18-19H2,1-2H3.
What are the key properties of 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?
6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide is sourced from PubChem (CID 167620716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).