4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine

C27H33ClN2O — CID 19380965

IUPAC4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
SMILESCC1CN(C2CCN(CC34CC(c5ccccc53)c3ccc(Cl)cc34)CC2)CC(C)O1
InChIInChI=1S/C27H33ClN2O/c1-18-15-30(16-19(2)31-18)21-9-11-29(12-10-21)17-27-14-24(22-5-3-4-6-25(22)27)23-8-7-20(28)13-26(23)27/h3-8,13,18-19,21,24H,9-12,14-17H2,1-2H3
InChIKeyPLVFMZQGBHYNNL-UHFFFAOYSA-N
MW437.03 g/mol
LogP5.05
Rot. Bonds3

About 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine

4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 19380965) has the molecular formula C27H33ClN2O and a molecular weight of 437.03 g/mol. Its IUPAC name is 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
PubChem CID19380965
Molecular FormulaC27H33ClN2O
Molecular Weight437.03 g/mol
Exact Mass436.23
IUPAC Name4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
SMILESCC1CN(C2CCN(CC34CC(c5ccccc53)c3ccc(Cl)cc34)CC2)CC(C)O1
InChIInChI=1S/C27H33ClN2O/c1-18-15-30(16-19(2)31-18)21-9-11-29(12-10-21)17-27-14-24(22-5-3-4-6-25(22)27)23-8-7-20(28)13-26(23)27/h3-8,13,18-19,21,24H,9-12,14-17H2,1-2H3
InChIKeyPLVFMZQGBHYNNL-UHFFFAOYSA-N
XLogP5.05
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine (CID 19380965) is 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine is CC1CN(C2CCN(CC34CC(c5ccccc53)c3ccc(Cl)cc34)CC2)CC(C)O1.
What is the InChIKey of 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is PLVFMZQGBHYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O/c1-18-15-30(16-19(2)31-18)21-9-11-29(12-10-21)17-27-14-24(22-5-3-4-6-25(22)27)23-8-7-20(28)13-26(23)27/h3-8,13,18-19,21,24H,9-12,14-17H2,1-2H3.
What are the key properties of 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 437.03 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 19380965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).