ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate

C30H31NO2 — CID 57216725

IUPACethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCC=C2c3ccccc3-c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C30H31NO2/c1-2-33-30(32)22-11-9-19-31(21-22)20-10-18-29-27-16-7-5-14-25(27)23-12-3-4-13-24(23)26-15-6-8-17-28(26)29/h3-8,12-18,22H,2,9-11,19-21H2,1H3/t22-/m1/s1
InChIKeyQLHCNGPZHQTZBE-JOCHJYFZSA-N
MW437.58 g/mol
LogP6.43
Rot. Bonds5

About ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate (PubChem CID 57216725) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
PubChem CID57216725
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Nameethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCC=C2c3ccccc3-c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C30H31NO2/c1-2-33-30(32)22-11-9-19-31(21-22)20-10-18-29-27-16-7-5-14-25(27)23-12-3-4-13-24(23)26-15-6-8-17-28(26)29/h3-8,12-18,22H,2,9-11,19-21H2,1H3/t22-/m1/s1
InChIKeyQLHCNGPZHQTZBE-JOCHJYFZSA-N
XLogP6.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate with MolForge

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Related Compounds

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CID 783175
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ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate (CID 57216725) is ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCC=C2c3ccccc3-c3ccccc3-c3ccccc32)C1.
What is the InChIKey of ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate?
The InChIKey is QLHCNGPZHQTZBE-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31NO2/c1-2-33-30(32)22-11-9-19-31(21-22)20-10-18-29-27-16-7-5-14-25(27)23-12-3-4-13-24(23)26-15-6-8-17-28(26)29/h3-8,12-18,22H,2,9-11,19-21H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 57216725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).