3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C18H20ClN5O2 — CID 171808561

IUPAC3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)CC1CN(c3ccnnc3)C1)C2
InChIInChI=1S/C18H20ClN5O2/c1-11-14-9-24(10-15(14)22(2)18(26)17(11)19)16(25)5-12-7-23(8-12)13-3-4-20-21-6-13/h3-4,6,12H,5,7-10H2,1-2H3
InChIKeyGLPBUEPDRFMLOX-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.51
Rot. Bonds3

About 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808561) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808561
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)CC1CN(c3ccnnc3)C1)C2
InChIInChI=1S/C18H20ClN5O2/c1-11-14-9-24(10-15(14)22(2)18(26)17(11)19)16(25)5-12-7-23(8-12)13-3-4-20-21-6-13/h3-4,6,12H,5,7-10H2,1-2H3
InChIKeyGLPBUEPDRFMLOX-UHFFFAOYSA-N
XLogP1.51
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808561) is 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1Cl)CN(C(=O)CC1CN(c3ccnnc3)C1)C2.
What is the InChIKey of 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is GLPBUEPDRFMLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-11-14-9-24(10-15(14)22(2)18(26)17(11)19)16(25)5-12-7-23(8-12)13-3-4-20-21-6-13/h3-4,6,12H,5,7-10H2,1-2H3.
What are the key properties of 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 373.84 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).