2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile

C29H27N3O3 — CID 19747256

IUPAC2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile
SMILESCOc1ccc(C(=O)N2CCC(=C3c4ccc(C#N)cc4CCc4cccnc43)CC2)cc1OC
InChIInChI=1S/C29H27N3O3/c1-34-25-10-8-23(17-26(25)35-2)29(33)32-14-11-20(12-15-32)27-24-9-5-19(18-30)16-22(24)7-6-21-4-3-13-31-28(21)27/h3-5,8-10,13,16-17H,6-7,11-12,14-15H2,1-2H3
InChIKeyCTLCNGNCPNHGKQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.81
Rot. Bonds3

About 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile

2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile (PubChem CID 19747256) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile
PubChem CID19747256
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile
SMILESCOc1ccc(C(=O)N2CCC(=C3c4ccc(C#N)cc4CCc4cccnc43)CC2)cc1OC
InChIInChI=1S/C29H27N3O3/c1-34-25-10-8-23(17-26(25)35-2)29(33)32-14-11-20(12-15-32)27-24-9-5-19(18-30)16-22(24)7-6-21-4-3-13-31-28(21)27/h3-5,8-10,13,16-17H,6-7,11-12,14-15H2,1-2H3
InChIKeyCTLCNGNCPNHGKQ-UHFFFAOYSA-N
XLogP4.81
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile?
The IUPAC name of 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile (CID 19747256) is 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile.
What is the SMILES notation for 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile?
The canonical SMILES for 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile is COc1ccc(C(=O)N2CCC(=C3c4ccc(C#N)cc4CCc4cccnc43)CC2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile?
The InChIKey is CTLCNGNCPNHGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-34-25-10-8-23(17-26(25)35-2)29(33)32-14-11-20(12-15-32)27-24-9-5-19(18-30)16-22(24)7-6-21-4-3-13-31-28(21)27/h3-5,8-10,13,16-17H,6-7,11-12,14-15H2,1-2H3.
What are the key properties of 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile?
2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile has a molecular weight of 465.55 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile is sourced from PubChem (CID 19747256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).