4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one

C33H31N5O3 — CID 58171671

IUPAC4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCN1C(=O)Cc2c(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4-c4ccccc4)c4ncccc34)ccnc21
InChIInChI=1S/C33H31N5O3/c1-33(2,3)29-19-23(38(36-29)22-9-6-5-7-10-22)18-24(39)17-21-12-13-27(25-11-8-15-34-31(21)25)41-28-14-16-35-32-26(28)20-30(40)37(32)4/h5-16,19H,17-18,20H2,1-4H3
InChIKeyUKBZZIMSPJAEHS-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.78
Rot. Bonds7

About 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one

4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 58171671) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID58171671
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCN1C(=O)Cc2c(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4-c4ccccc4)c4ncccc34)ccnc21
InChIInChI=1S/C33H31N5O3/c1-33(2,3)29-19-23(38(36-29)22-9-6-5-7-10-22)18-24(39)17-21-12-13-27(25-11-8-15-34-31(21)25)41-28-14-16-35-32-26(28)20-30(40)37(32)4/h5-16,19H,17-18,20H2,1-4H3
InChIKeyUKBZZIMSPJAEHS-UHFFFAOYSA-N
XLogP5.78
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one (CID 58171671) is 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one is CN1C(=O)Cc2c(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4-c4ccccc4)c4ncccc34)ccnc21.
What is the InChIKey of 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is UKBZZIMSPJAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-33(2,3)29-19-23(38(36-29)22-9-6-5-7-10-22)18-24(39)17-21-12-13-27(25-11-8-15-34-31(21)25)41-28-14-16-35-32-26(28)20-30(40)37(32)4/h5-16,19H,17-18,20H2,1-4H3.
What are the key properties of 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 545.64 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 58171671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).