4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

C27H22N4O — CID 10136809

IUPAC4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
SMILESc1ccc(OCC2CCc3c(-c4ccnc5ccccc45)c(-c4ccccn4)nn32)cc1
InChIInChI=1S/C27H22N4O/c1-2-8-20(9-3-1)32-18-19-13-14-25-26(22-15-17-29-23-11-5-4-10-21(22)23)27(30-31(19)25)24-12-6-7-16-28-24/h1-12,15-17,19H,13-14,18H2
InChIKeyFLTKXFMSYMNFFK-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.73
Rot. Bonds5

About 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline (PubChem CID 10136809) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline.

Molecular Properties

Compound Name4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
PubChem CID10136809
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
SMILESc1ccc(OCC2CCc3c(-c4ccnc5ccccc45)c(-c4ccccn4)nn32)cc1
InChIInChI=1S/C27H22N4O/c1-2-8-20(9-3-1)32-18-19-13-14-25-26(22-15-17-29-23-11-5-4-10-21(22)23)27(30-31(19)25)24-12-6-7-16-28-24/h1-12,15-17,19H,13-14,18H2
InChIKeyFLTKXFMSYMNFFK-UHFFFAOYSA-N
XLogP5.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The IUPAC name of 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline (CID 10136809) is 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline.
What is the SMILES notation for 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The canonical SMILES for 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline is c1ccc(OCC2CCc3c(-c4ccnc5ccccc45)c(-c4ccccn4)nn32)cc1.
What is the InChIKey of 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The InChIKey is FLTKXFMSYMNFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-2-8-20(9-3-1)32-18-19-13-14-25-26(22-15-17-29-23-11-5-4-10-21(22)23)27(30-31(19)25)24-12-6-7-16-28-24/h1-12,15-17,19H,13-14,18H2.
What are the key properties of 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline has a molecular weight of 418.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(phenoxymethyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline is sourced from PubChem (CID 10136809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).