10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one

C23H26N4O3 — CID 158860362

IUPAC10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCOc1cc2c(cc1-c1cnn(C3COC3)c1)CN(C(C)C)n1cc(C)c(=O)cc1-2
InChIInChI=1S/C23H26N4O3/c1-14(2)26-11-16-5-20(17-8-24-25(10-17)18-12-30-13-18)23(29-4)6-19(16)21-7-22(28)15(3)9-27(21)26/h5-10,14,18H,11-13H2,1-4H3
InChIKeyJKPDFALXXKQSJS-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.13
Rot. Bonds4

About 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one

10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one (PubChem CID 158860362) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one.

Molecular Properties

Compound Name10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
PubChem CID158860362
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCOc1cc2c(cc1-c1cnn(C3COC3)c1)CN(C(C)C)n1cc(C)c(=O)cc1-2
InChIInChI=1S/C23H26N4O3/c1-14(2)26-11-16-5-20(17-8-24-25(10-17)18-12-30-13-18)23(29-4)6-19(16)21-7-22(28)15(3)9-27(21)26/h5-10,14,18H,11-13H2,1-4H3
InChIKeyJKPDFALXXKQSJS-UHFFFAOYSA-N
XLogP3.13
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The IUPAC name of 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one (CID 158860362) is 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one.
What is the SMILES notation for 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The canonical SMILES for 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one is COc1cc2c(cc1-c1cnn(C3COC3)c1)CN(C(C)C)n1cc(C)c(=O)cc1-2.
What is the InChIKey of 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The InChIKey is JKPDFALXXKQSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14(2)26-11-16-5-20(17-8-24-25(10-17)18-12-30-13-18)23(29-4)6-19(16)21-7-22(28)15(3)9-27(21)26/h5-10,14,18H,11-13H2,1-4H3.
What are the key properties of 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one has a molecular weight of 406.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3-methyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one is sourced from PubChem (CID 158860362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).