(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide

C31H36N4O — CID 68504453

IUPAC(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESO=C(/C=C\c1cccnc1)NCCCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C31H36N4O/c36-30(16-13-25-8-7-17-32-24-25)33-18-5-6-19-34-20-22-35(23-21-34)31-28-11-3-1-9-26(28)14-15-27-10-2-4-12-29(27)31/h1-4,7-13,16-17,24,31H,5-6,14-15,18-23H2,(H,33,36)/b16-13-
InChIKeyMSPKFNJUVWXLCH-SSZFMOIBSA-N
MW480.66 g/mol
LogP4.50
Rot. Bonds8

About (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide

(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide (PubChem CID 68504453) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide
PubChem CID68504453
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESO=C(/C=C\c1cccnc1)NCCCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C31H36N4O/c36-30(16-13-25-8-7-17-32-24-25)33-18-5-6-19-34-20-22-35(23-21-34)31-28-11-3-1-9-26(28)14-15-27-10-2-4-12-29(27)31/h1-4,7-13,16-17,24,31H,5-6,14-15,18-23H2,(H,33,36)/b16-13-
InChIKeyMSPKFNJUVWXLCH-SSZFMOIBSA-N
XLogP4.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-N-[4-[4-(9H-fluoren-9-yl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595349
(E)-N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 15616538
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
(Z)-N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 66594534
N-[4-[4-(2-aminobenzoyl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54388780
(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 10894526
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400
(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321

Frequently Asked Questions

What is the IUPAC name of (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide?
The IUPAC name of (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide (CID 68504453) is (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide?
The canonical SMILES for (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide is O=C(/C=C\c1cccnc1)NCCCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide?
The InChIKey is MSPKFNJUVWXLCH-SSZFMOIBSA-N. The full InChI is InChI=1S/C31H36N4O/c36-30(16-13-25-8-7-17-32-24-25)33-18-5-6-19-34-20-22-35(23-21-34)31-28-11-3-1-9-26(28)14-15-27-10-2-4-12-29(27)31/h1-4,7-13,16-17,24,31H,5-6,14-15,18-23H2,(H,33,36)/b16-13-.
What are the key properties of (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide?
(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide has a molecular weight of 480.66 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide is sourced from PubChem (CID 68504453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).