4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile

C30H26N4O4 — CID 5279868

IUPAC4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4ccc(C#N)cc4)CC3)c[nH]c12
InChIInChI=1S/C30H26N4O4/c1-37-24-18-33-29(38-2)27-26(24)23(17-32-27)28(35)30(36)34-14-12-22(13-15-34)25(20-6-4-3-5-7-20)21-10-8-19(16-31)9-11-21/h3-11,17-18,32H,12-15H2,1-2H3
InChIKeyLOHLYQXVECVXMJ-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.76
Rot. Bonds6

About 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile

4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile (PubChem CID 5279868) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
PubChem CID5279868
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4ccc(C#N)cc4)CC3)c[nH]c12
InChIInChI=1S/C30H26N4O4/c1-37-24-18-33-29(38-2)27-26(24)23(17-32-27)28(35)30(36)34-14-12-22(13-15-34)25(20-6-4-3-5-7-20)21-10-8-19(16-31)9-11-21/h3-11,17-18,32H,12-15H2,1-2H3
InChIKeyLOHLYQXVECVXMJ-UHFFFAOYSA-N
XLogP4.76
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile?
The IUPAC name of 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile (CID 5279868) is 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile.
What is the SMILES notation for 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile?
The canonical SMILES for 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile is COc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4ccc(C#N)cc4)CC3)c[nH]c12.
What is the InChIKey of 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile?
The InChIKey is LOHLYQXVECVXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-37-24-18-33-29(38-2)27-26(24)23(17-32-27)28(35)30(36)34-14-12-22(13-15-34)25(20-6-4-3-5-7-20)21-10-8-19(16-31)9-11-21/h3-11,17-18,32H,12-15H2,1-2H3.
What are the key properties of 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile?
4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile has a molecular weight of 506.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile is sourced from PubChem (CID 5279868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).