3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one

C27H33N7O2 — CID 175384117

IUPAC3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one
SMILESCCN(CC)CCN1CCc2[nH]c(C=C3C(=O)Nc4cnc(-c5cn(C)nc5C)cc43)c(C)c2C1=O
InChIInChI=1S/C27H33N7O2/c1-6-33(7-2)10-11-34-9-8-21-25(27(34)36)16(3)22(29-21)13-19-18-12-23(20-15-32(5)31-17(20)4)28-14-24(18)30-26(19)35/h12-15,29H,6-11H2,1-5H3,(H,30,35)
InChIKeyQXZHCPPVIKYCRG-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.26
Rot. Bonds7

About 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one

3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one (PubChem CID 175384117) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one
PubChem CID175384117
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one
SMILESCCN(CC)CCN1CCc2[nH]c(C=C3C(=O)Nc4cnc(-c5cn(C)nc5C)cc43)c(C)c2C1=O
InChIInChI=1S/C27H33N7O2/c1-6-33(7-2)10-11-34-9-8-21-25(27(34)36)16(3)22(29-21)13-19-18-12-23(20-15-32(5)31-17(20)4)28-14-24(18)30-26(19)35/h12-15,29H,6-11H2,1-5H3,(H,30,35)
InChIKeyQXZHCPPVIKYCRG-UHFFFAOYSA-N
XLogP3.26
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one?
The IUPAC name of 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one (CID 175384117) is 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one?
The canonical SMILES for 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one is CCN(CC)CCN1CCc2[nH]c(C=C3C(=O)Nc4cnc(-c5cn(C)nc5C)cc43)c(C)c2C1=O.
What is the InChIKey of 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one?
The InChIKey is QXZHCPPVIKYCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-6-33(7-2)10-11-34-9-8-21-25(27(34)36)16(3)22(29-21)13-19-18-12-23(20-15-32(5)31-17(20)4)28-14-24(18)30-26(19)35/h12-15,29H,6-11H2,1-5H3,(H,30,35).
What are the key properties of 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one?
3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one has a molecular weight of 487.61 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-2-one is sourced from PubChem (CID 175384117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).