6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide

C29H27N5O3 — CID 164623091

IUPAC6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide
SMILESCCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccncc3-c3cnn(C)c3)cc1)c(C)n2C
InChIInChI=1S/C29H27N5O3/c1-5-19-6-11-25-23(14-19)28(35)27(18(2)34(25)4)29(36)32-21-7-9-22(10-8-21)37-26-12-13-30-16-24(26)20-15-31-33(3)17-20/h6-17H,5H2,1-4H3,(H,32,36)
InChIKeyOBEFWZSBDOFASR-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.25
Rot. Bonds6

About 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide

6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide (PubChem CID 164623091) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide
PubChem CID164623091
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide
SMILESCCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccncc3-c3cnn(C)c3)cc1)c(C)n2C
InChIInChI=1S/C29H27N5O3/c1-5-19-6-11-25-23(14-19)28(35)27(18(2)34(25)4)29(36)32-21-7-9-22(10-8-21)37-26-12-13-30-16-24(26)20-15-31-33(3)17-20/h6-17H,5H2,1-4H3,(H,32,36)
InChIKeyOBEFWZSBDOFASR-UHFFFAOYSA-N
XLogP5.25
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide (CID 164623091) is 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide is CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccncc3-c3cnn(C)c3)cc1)c(C)n2C.
What is the InChIKey of 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is OBEFWZSBDOFASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-5-19-6-11-25-23(14-19)28(35)27(18(2)34(25)4)29(36)32-21-7-9-22(10-8-21)37-26-12-13-30-16-24(26)20-15-31-33(3)17-20/h6-17H,5H2,1-4H3,(H,32,36).
What are the key properties of 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide?
6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,2-dimethyl-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 164623091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).