[3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone

C25H31N5O — CID 178179472

IUPAC[3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone
SMILESCc1cccc(C)c1CNc1nc(C(=O)N2CC(N3CCC3)C2)cc2c(C)c(C)[nH]c12
InChIInChI=1S/C25H31N5O/c1-15-7-5-8-16(2)21(15)12-26-24-23-20(17(3)18(4)27-23)11-22(28-24)25(31)30-13-19(14-30)29-9-6-10-29/h5,7-8,11,19,27H,6,9-10,12-14H2,1-4H3,(H,26,28)
InChIKeyGNMSYMVWGAXYJZ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.94
Rot. Bonds5

About [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone

[3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone (PubChem CID 178179472) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone
PubChem CID178179472
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name[3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone
SMILESCc1cccc(C)c1CNc1nc(C(=O)N2CC(N3CCC3)C2)cc2c(C)c(C)[nH]c12
InChIInChI=1S/C25H31N5O/c1-15-7-5-8-16(2)21(15)12-26-24-23-20(17(3)18(4)27-23)11-22(28-24)25(31)30-13-19(14-30)29-9-6-10-29/h5,7-8,11,19,27H,6,9-10,12-14H2,1-4H3,(H,26,28)
InChIKeyGNMSYMVWGAXYJZ-UHFFFAOYSA-N
XLogP3.94
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone?
The IUPAC name of [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone (CID 178179472) is [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone?
The canonical SMILES for [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone is Cc1cccc(C)c1CNc1nc(C(=O)N2CC(N3CCC3)C2)cc2c(C)c(C)[nH]c12.
What is the InChIKey of [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone?
The InChIKey is GNMSYMVWGAXYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-15-7-5-8-16(2)21(15)12-26-24-23-20(17(3)18(4)27-23)11-22(28-24)25(31)30-13-19(14-30)29-9-6-10-29/h5,7-8,11,19,27H,6,9-10,12-14H2,1-4H3,(H,26,28).
What are the key properties of [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone?
[3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone has a molecular weight of 417.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 178179472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).