2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde

C30H28N8O3 — CID 86684333

IUPAC2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C=O)nc(Nc2ccn3ccnc3c2)c1=O
InChIInChI=1S/C30H28N8O3/c1-30(2)14-18-12-23-28(40)38(11-10-37(23)24(18)15-30)27-21(17-39)20(4-6-32-27)22-16-35(3)29(41)26(34-22)33-19-5-8-36-9-7-31-25(36)13-19/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,33,34)
InChIKeyOSMSZYHAVKNWNE-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.63
Rot. Bonds5

About 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde

2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde (PubChem CID 86684333) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde
PubChem CID86684333
Molecular FormulaC30H28N8O3
Molecular Weight548.61 g/mol
Exact Mass548.23
IUPAC Name2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C=O)nc(Nc2ccn3ccnc3c2)c1=O
InChIInChI=1S/C30H28N8O3/c1-30(2)14-18-12-23-28(40)38(11-10-37(23)24(18)15-30)27-21(17-39)20(4-6-32-27)22-16-35(3)29(41)26(34-22)33-19-5-8-36-9-7-31-25(36)13-19/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,33,34)
InChIKeyOSMSZYHAVKNWNE-UHFFFAOYSA-N
XLogP3.63
TPSA119.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde (CID 86684333) is 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde is Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C=O)nc(Nc2ccn3ccnc3c2)c1=O.
What is the InChIKey of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde?
The InChIKey is OSMSZYHAVKNWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-30(2)14-18-12-23-28(40)38(11-10-37(23)24(18)15-30)27-21(17-39)20(4-6-32-27)22-16-35(3)29(41)26(34-22)33-19-5-8-36-9-7-31-25(36)13-19/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,33,34).
What are the key properties of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde?
2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde has a molecular weight of 548.61 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyridin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86684333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).