1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

C23H26ClN3O3 — CID 78165025

IUPAC1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
SMILESCC(C)(C)N1C(=O)C(=Cc2ncc(Cl)cc2COC2CCCCO2)c2cccnc21
InChIInChI=1S/C23H26ClN3O3/c1-23(2,3)27-21-17(7-6-9-25-21)18(22(27)28)12-19-15(11-16(24)13-26-19)14-30-20-8-4-5-10-29-20/h6-7,9,11-13,20H,4-5,8,10,14H2,1-3H3
InChIKeyAOLNHOMUAOZTFE-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.86
Rot. Bonds4

About 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 78165025) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
PubChem CID78165025
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
SMILESCC(C)(C)N1C(=O)C(=Cc2ncc(Cl)cc2COC2CCCCO2)c2cccnc21
InChIInChI=1S/C23H26ClN3O3/c1-23(2,3)27-21-17(7-6-9-25-21)18(22(27)28)12-19-15(11-16(24)13-26-19)14-30-20-8-4-5-10-29-20/h6-7,9,11-13,20H,4-5,8,10,14H2,1-3H3
InChIKeyAOLNHOMUAOZTFE-UHFFFAOYSA-N
XLogP4.86
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-(oxan-2-yloxymethyl)pyridine-2-carbaldehyde
CID 154937589
3-chloro-2-(oxan-2-yloxymethyl)pyridine
CID 168944061
[3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid
CID 156718603
2-chloro-4-(oxan-2-yloxymethyl)pyridine
CID 86090104
4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde
CID 166004335
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
4-[3-[[(2S)-oxan-2-yl]oxymethyl]-2-pyridinyl]piperidine-1-carboxylic acid
CID 57256417
2,9-bis[2-(oxan-2-yloxy)ethyl]-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 101178662
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 94840528
2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
CID 166873980

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (CID 78165025) is 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is CC(C)(C)N1C(=O)C(=Cc2ncc(Cl)cc2COC2CCCCO2)c2cccnc21.
What is the InChIKey of 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is AOLNHOMUAOZTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-23(2,3)27-21-17(7-6-9-25-21)18(22(27)28)12-19-15(11-16(24)13-26-19)14-30-20-8-4-5-10-29-20/h6-7,9,11-13,20H,4-5,8,10,14H2,1-3H3.
What are the key properties of 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 427.93 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 78165025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).