6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid

C22H18ClN5O3 — CID 167509405

IUPAC6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cnc(Cn2cc(C(=O)O)c(=O)c3cc(Cl)c(N4Cc5cccnc5C4)cc32)c1
InChIInChI=1S/C22H18ClN5O3/c1-26-8-14(25-12-26)9-28-10-16(22(30)31)21(29)15-5-17(23)20(6-19(15)28)27-7-13-3-2-4-24-18(13)11-27/h2-6,8,10,12H,7,9,11H2,1H3,(H,30,31)
InChIKeyDTELKGAHFZAEGN-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.05
Rot. Bonds4

About 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid

6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 167509405) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID167509405
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cnc(Cn2cc(C(=O)O)c(=O)c3cc(Cl)c(N4Cc5cccnc5C4)cc32)c1
InChIInChI=1S/C22H18ClN5O3/c1-26-8-14(25-12-26)9-28-10-16(22(30)31)21(29)15-5-17(23)20(6-19(15)28)27-7-13-3-2-4-24-18(13)11-27/h2-6,8,10,12H,7,9,11H2,1H3,(H,30,31)
InChIKeyDTELKGAHFZAEGN-UHFFFAOYSA-N
XLogP3.05
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 167509405) is 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid is Cn1cnc(Cn2cc(C(=O)O)c(=O)c3cc(Cl)c(N4Cc5cccnc5C4)cc32)c1.
What is the InChIKey of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DTELKGAHFZAEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-26-8-14(25-12-26)9-28-10-16(22(30)31)21(29)15-5-17(23)20(6-19(15)28)27-7-13-3-2-4-24-18(13)11-27/h2-6,8,10,12H,7,9,11H2,1H3,(H,30,31).
What are the key properties of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 435.87 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 167509405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).