4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile

C30H21N5O3 — CID 142894898

IUPAC4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile
SMILESCOc1cnc(-c2ccc(C#N)cc2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)C4=CC=C=C=C4)CC3)c12
InChIInChI=1S/C30H21N5O3/c1-38-25-18-34-27(22-9-7-19(15-31)8-10-22)28-26(25)24(17-33-28)29(36)30(37)35-13-11-21(12-14-35)23(16-32)20-5-3-2-4-6-20/h3,5-10,17-18,33H,11-14H2,1H3
InChIKeyIWXUXHPDFKQOFI-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.54
Rot. Bonds5

About 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile

4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile (PubChem CID 142894898) has the molecular formula C30H21N5O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile
PubChem CID142894898
Molecular FormulaC30H21N5O3
Molecular Weight499.53 g/mol
Exact Mass499.16
IUPAC Name4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile
SMILESCOc1cnc(-c2ccc(C#N)cc2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)C4=CC=C=C=C4)CC3)c12
InChIInChI=1S/C30H21N5O3/c1-38-25-18-34-27(22-9-7-19(15-31)8-10-22)28-26(25)24(17-33-28)29(36)30(37)35-13-11-21(12-14-35)23(16-32)20-5-3-2-4-6-20/h3,5-10,17-18,33H,11-14H2,1H3
InChIKeyIWXUXHPDFKQOFI-UHFFFAOYSA-N
XLogP4.54
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile?
The IUPAC name of 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile (CID 142894898) is 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile is COc1cnc(-c2ccc(C#N)cc2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)C4=CC=C=C=C4)CC3)c12.
What is the InChIKey of 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile?
The InChIKey is IWXUXHPDFKQOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O3/c1-38-25-18-34-27(22-9-7-19(15-31)8-10-22)28-26(25)24(17-33-28)29(36)30(37)35-13-11-21(12-14-35)23(16-32)20-5-3-2-4-6-20/h3,5-10,17-18,33H,11-14H2,1H3.
What are the key properties of 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile?
4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile has a molecular weight of 499.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 142894898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).