ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate

C26H29NO4S — CID 72519554

IUPACethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate
SMILESCCOC(=O)C=CC1=Cc2ccccc2C(C2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C26H29NO4S/c1-3-31-25(28)13-12-21-18-20-8-4-5-10-23(20)26(24-11-7-6-9-22(21)24)19-14-16-27(17-15-19)32(2,29)30/h4-13,18-19,26H,3,14-17H2,1-2H3
InChIKeyKAMQYWOWOPBTJK-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.46
Rot. Bonds5

About ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate

ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate (PubChem CID 72519554) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate
PubChem CID72519554
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Nameethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate
SMILESCCOC(=O)C=CC1=Cc2ccccc2C(C2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C26H29NO4S/c1-3-31-25(28)13-12-21-18-20-8-4-5-10-23(20)26(24-11-7-6-9-22(21)24)19-14-16-27(17-15-19)32(2,29)30/h4-13,18-19,26H,3,14-17H2,1-2H3
InChIKeyKAMQYWOWOPBTJK-UHFFFAOYSA-N
XLogP4.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate (CID 72519554) is ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate is CCOC(=O)C=CC1=Cc2ccccc2C(C2CCN(S(C)(=O)=O)CC2)c2ccccc21.
What is the InChIKey of ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate?
The InChIKey is KAMQYWOWOPBTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-3-31-25(28)13-12-21-18-20-8-4-5-10-23(20)26(24-11-7-6-9-22(21)24)19-14-16-27(17-15-19)32(2,29)30/h4-13,18-19,26H,3,14-17H2,1-2H3.
What are the key properties of ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate?
ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate has a molecular weight of 451.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate is sourced from PubChem (CID 72519554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).