tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate

C21H26N2O5 — CID 126540375

IUPACtert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCOc1cc2c(cc1O)-c1cc(=O)c(C(=O)OC(C)(C)C)cn1N(C(C)C)C2
InChIInChI=1S/C21H26N2O5/c1-12(2)22-10-13-7-19(27-6)18(25)8-14(13)16-9-17(24)15(11-23(16)22)20(26)28-21(3,4)5/h7-9,11-12,25H,10H2,1-6H3
InChIKeyYKPMKOQLQPAGFQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate

tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate (PubChem CID 126540375) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
PubChem CID126540375
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCOc1cc2c(cc1O)-c1cc(=O)c(C(=O)OC(C)(C)C)cn1N(C(C)C)C2
InChIInChI=1S/C21H26N2O5/c1-12(2)22-10-13-7-19(27-6)18(25)8-14(13)16-9-17(24)15(11-23(16)22)20(26)28-21(3,4)5/h7-9,11-12,25H,10H2,1-6H3
InChIKeyYKPMKOQLQPAGFQ-UHFFFAOYSA-N
XLogP3.04
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate 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 tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The IUPAC name of tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate (CID 126540375) is tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate.
What is the SMILES notation for tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The canonical SMILES for tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate is COc1cc2c(cc1O)-c1cc(=O)c(C(=O)OC(C)(C)C)cn1N(C(C)C)C2.
What is the InChIKey of tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The InChIKey is YKPMKOQLQPAGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-12(2)22-10-13-7-19(27-6)18(25)8-14(13)16-9-17(24)15(11-23(16)22)20(26)28-21(3,4)5/h7-9,11-12,25H,10H2,1-6H3.
What are the key properties of tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate is sourced from PubChem (CID 126540375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).