4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid

C24H26ClNO3 — CID 70400922

IUPAC4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC(C2c3ccccc3CCc3ccc(Cl)cc32)C(=O)C1
InChIInChI=1S/C24H26ClNO3/c25-18-10-9-17-8-7-16-4-1-2-5-19(16)24(21(17)14-18)20-11-13-26(15-22(20)27)12-3-6-23(28)29/h1-2,4-5,9-10,14,20,24H,3,6-8,11-13,15H2,(H,28,29)
InChIKeyYSQJMQCCFKDQEF-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.33
Rot. Bonds5

About 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid

4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid (PubChem CID 70400922) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid
PubChem CID70400922
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC(C2c3ccccc3CCc3ccc(Cl)cc32)C(=O)C1
InChIInChI=1S/C24H26ClNO3/c25-18-10-9-17-8-7-16-4-1-2-5-19(16)24(21(17)14-18)20-11-13-26(15-22(20)27)12-3-6-23(28)29/h1-2,4-5,9-10,14,20,24H,3,6-8,11-13,15H2,(H,28,29)
InChIKeyYSQJMQCCFKDQEF-UHFFFAOYSA-N
XLogP4.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid (CID 70400922) is 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid is O=C(O)CCCN1CCC(C2c3ccccc3CCc3ccc(Cl)cc32)C(=O)C1.
What is the InChIKey of 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid?
The InChIKey is YSQJMQCCFKDQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c25-18-10-9-17-8-7-16-4-1-2-5-19(16)24(21(17)14-18)20-11-13-26(15-22(20)27)12-3-6-23(28)29/h1-2,4-5,9-10,14,20,24H,3,6-8,11-13,15H2,(H,28,29).
What are the key properties of 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid?
4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid has a molecular weight of 411.93 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid is sourced from PubChem (CID 70400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).