1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

C26H29N5O3 — CID 4652445

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccc(C2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C26H29N5O3/c1-6-34-20-11-10-17(13-21(20)33-5)23-22-16(4)30-31(26-27-14(2)12-15(3)28-26)25(22)29-18-8-7-9-19(32)24(18)23/h10-13,23,29H,6-9H2,1-5H3
InChIKeyHGQRTOWSXSCNBO-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.56
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (PubChem CID 4652445) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
PubChem CID4652445
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccc(C2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C26H29N5O3/c1-6-34-20-11-10-17(13-21(20)33-5)23-22-16(4)30-31(26-27-14(2)12-15(3)28-26)25(22)29-18-8-7-9-19(32)24(18)23/h10-13,23,29H,6-9H2,1-5H3
InChIKeyHGQRTOWSXSCNBO-UHFFFAOYSA-N
XLogP4.56
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (CID 4652445) is 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is CCOc1ccc(C2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The InChIKey is HGQRTOWSXSCNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-6-34-20-11-10-17(13-21(20)33-5)23-22-16(4)30-31(26-27-14(2)12-15(3)28-26)25(22)29-18-8-7-9-19(32)24(18)23/h10-13,23,29H,6-9H2,1-5H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one has a molecular weight of 459.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 4652445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).