(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone

C21H20ClNO2 — CID 21480642

IUPAC(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)CC1)C12CC(c3ccccc31)c1ccc(Cl)cc12
InChIInChI=1S/C21H20ClNO2/c22-13-5-6-16-17-12-21(19(16)11-13,18-4-2-1-3-15(17)18)20(25)23-9-7-14(24)8-10-23/h1-6,11,14,17,24H,7-10,12H2
InChIKeyXNVWCWIAUFWIPV-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.46
Rot. Bonds1

About (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone

(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 21480642) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID21480642
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)CC1)C12CC(c3ccccc31)c1ccc(Cl)cc12
InChIInChI=1S/C21H20ClNO2/c22-13-5-6-16-17-12-21(19(16)11-13,18-4-2-1-3-15(17)18)20(25)23-9-7-14(24)8-10-23/h1-6,11,14,17,24H,7-10,12H2
InChIKeyXNVWCWIAUFWIPV-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone (CID 21480642) is (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone is O=C(N1CCC(O)CC1)C12CC(c3ccccc31)c1ccc(Cl)cc12.
What is the InChIKey of (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is XNVWCWIAUFWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-13-5-6-16-17-12-21(19(16)11-13,18-4-2-1-3-15(17)18)20(25)23-9-7-14(24)8-10-23/h1-6,11,14,17,24H,7-10,12H2.
What are the key properties of (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone?
(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 353.85 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 21480642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).