3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C26H21FN4O3 — CID 58000070

IUPAC3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NCc2ccccn2)C1=O
InChIInChI=1S/C26H21FN4O3/c1-31-14-20-21(25(33)30-13-18-4-2-3-9-28-18)19-11-16(10-15-5-7-17(27)8-6-15)12-29-23(19)24(32)22(20)26(31)34/h2-9,11-12,32H,10,13-14H2,1H3,(H,30,33)
InChIKeyJTGPFHVRJIQUNE-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.58
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58000070) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID58000070
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NCc2ccccn2)C1=O
InChIInChI=1S/C26H21FN4O3/c1-31-14-20-21(25(33)30-13-18-4-2-3-9-28-18)19-11-16(10-15-5-7-17(27)8-6-15)12-29-23(19)24(32)22(20)26(31)34/h2-9,11-12,32H,10,13-14H2,1H3,(H,30,33)
InChIKeyJTGPFHVRJIQUNE-UHFFFAOYSA-N
XLogP3.58
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58000070) is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NCc2ccccn2)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is JTGPFHVRJIQUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-31-14-20-21(25(33)30-13-18-4-2-3-9-28-18)19-11-16(10-15-5-7-17(27)8-6-15)12-29-23(19)24(32)22(20)26(31)34/h2-9,11-12,32H,10,13-14H2,1H3,(H,30,33).
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58000070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).