1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one

C32H35NO3 — CID 19749712

IUPAC1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(C(=O)CCCN2CCC(=C3C4=C(C=CCC4)C=Cc4ccccc43)CC2)cc1OC
InChIInChI=1S/C32H35NO3/c1-35-30-16-15-26(22-31(30)36-2)29(34)12-7-19-33-20-17-25(18-21-33)32-27-10-5-3-8-23(27)13-14-24-9-4-6-11-28(24)32/h3-5,8-10,13-16,22H,6-7,11-12,17-21H2,1-2H3
InChIKeyAQJPVAQRTIXIOE-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.89
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one

1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one (PubChem CID 19749712) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one
PubChem CID19749712
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(C(=O)CCCN2CCC(=C3C4=C(C=CCC4)C=Cc4ccccc43)CC2)cc1OC
InChIInChI=1S/C32H35NO3/c1-35-30-16-15-26(22-31(30)36-2)29(34)12-7-19-33-20-17-25(18-21-33)32-27-10-5-3-8-23(27)13-14-24-9-4-6-11-28(24)32/h3-5,8-10,13-16,22H,6-7,11-12,17-21H2,1-2H3
InChIKeyAQJPVAQRTIXIOE-UHFFFAOYSA-N
XLogP6.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one (CID 19749712) is 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one is COc1ccc(C(=O)CCCN2CCC(=C3C4=C(C=CCC4)C=Cc4ccccc43)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one?
The InChIKey is AQJPVAQRTIXIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO3/c1-35-30-16-15-26(22-31(30)36-2)29(34)12-7-19-33-20-17-25(18-21-33)32-27-10-5-3-8-23(27)13-14-24-9-4-6-11-28(24)32/h3-5,8-10,13-16,22H,6-7,11-12,17-21H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one?
1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one has a molecular weight of 481.64 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 19749712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).