ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate

C24H24ClNO3 — CID 19698629

IUPACethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C24H24ClNO3/c1-2-29-22(27)15-9-11-26(12-10-15)23(28)24-14-19(17-5-3-4-6-20(17)24)18-8-7-16(25)13-21(18)24/h3-8,13,15,19H,2,9-12,14H2,1H3
InChIKeyQMLGESMBKZPSHI-UHFFFAOYSA-N
MW409.91 g/mol
LogP4.28
Rot. Bonds3

About ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate

ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate (PubChem CID 19698629) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate
PubChem CID19698629
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Nameethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C24H24ClNO3/c1-2-29-22(27)15-9-11-26(12-10-15)23(28)24-14-19(17-5-3-4-6-20(17)24)18-8-7-16(25)13-21(18)24/h3-8,13,15,19H,2,9-12,14H2,1H3
InChIKeyQMLGESMBKZPSHI-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate (CID 19698629) is ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C23CC(c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is QMLGESMBKZPSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-2-29-22(27)15-9-11-26(12-10-15)23(28)24-14-19(17-5-3-4-6-20(17)24)18-8-7-16(25)13-21(18)24/h3-8,13,15,19H,2,9-12,14H2,1H3.
What are the key properties of ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 409.91 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorotetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 19698629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).