N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide

C27H26N6O4 — CID 78104710

IUPACN-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C#CC(C)(C)C)ncc2O3)cn1
InChIInChI=1S/C27H26N6O4/c1-26(2,3)8-7-16-11-19-22(14-29-16)37-21-6-5-17(12-18(21)27(19)9-10-36-25(28)33-27)32-24(34)20-13-31-23(35-4)15-30-20/h5-6,11-15H,9-10H2,1-4H3,(H2,28,33)(H,32,34)
InChIKeyLOXURQQPSULHKG-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.61
Rot. Bonds3

About N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide

N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide (PubChem CID 78104710) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide
PubChem CID78104710
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC NameN-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C#CC(C)(C)C)ncc2O3)cn1
InChIInChI=1S/C27H26N6O4/c1-26(2,3)8-7-16-11-19-22(14-29-16)37-21-6-5-17(12-18(21)27(19)9-10-36-25(28)33-27)32-24(34)20-13-31-23(35-4)15-30-20/h5-6,11-15H,9-10H2,1-4H3,(H2,28,33)(H,32,34)
InChIKeyLOXURQQPSULHKG-UHFFFAOYSA-N
XLogP3.61
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide (CID 78104710) is N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C#CC(C)(C)C)ncc2O3)cn1.
What is the InChIKey of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is LOXURQQPSULHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-26(2,3)8-7-16-11-19-22(14-29-16)37-21-6-5-17(12-18(21)27(19)9-10-36-25(28)33-27)32-24(34)20-13-31-23(35-4)15-30-20/h5-6,11-15H,9-10H2,1-4H3,(H2,28,33)(H,32,34).
What are the key properties of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide?
N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 78104710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).