N-[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-(oxan-4-yloxy)acetamide

C28H33ClN2O3 — CID 19381100

IUPACN-[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-(oxan-4-yloxy)acetamide
SMILESO=C(COC1CCOCC1)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C28H33ClN2O3/c29-19-5-6-23-24-16-28(26(23)15-19,25-4-2-1-3-22(24)25)18-31-11-7-20(8-12-31)30-27(32)17-34-21-9-13-33-14-10-21/h1-6,15,20-21,24H,7-14,16-18H2,(H,30,32)
InChIKeyPZIGQHGWBIVVBU-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.25
Rot. Bonds6

About N-[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-(oxan-4-yloxy)acetamide

N-[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-(oxan-4-yloxy)acetamide (PubChem CID 19381100) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-[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-(oxan-4-yloxy)acetamide.

Molecular Properties

Compound NameN-[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-(oxan-4-yloxy)acetamide
PubChem CID19381100
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC NameN-[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-(oxan-4-yloxy)acetamide
SMILESO=C(COC1CCOCC1)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C28H33ClN2O3/c29-19-5-6-23-24-16-28(26(23)15-19,25-4-2-1-3-22(24)25)18-31-11-7-20(8-12-31)30-27(32)17-34-21-9-13-33-14-10-21/h1-6,15,20-21,24H,7-14,16-18H2,(H,30,32)
InChIKeyPZIGQHGWBIVVBU-UHFFFAOYSA-N
XLogP4.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[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-(oxan-4-yloxy)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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-(oxan-4-yloxy)acetamide?
The IUPAC name of N-[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-(oxan-4-yloxy)acetamide (CID 19381100) is N-[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-(oxan-4-yloxy)acetamide.
What is the SMILES notation for N-[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-(oxan-4-yloxy)acetamide?
The canonical SMILES for N-[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-(oxan-4-yloxy)acetamide is O=C(COC1CCOCC1)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of N-[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-(oxan-4-yloxy)acetamide?
The InChIKey is PZIGQHGWBIVVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c29-19-5-6-23-24-16-28(26(23)15-19,25-4-2-1-3-22(24)25)18-31-11-7-20(8-12-31)30-27(32)17-34-21-9-13-33-14-10-21/h1-6,15,20-21,24H,7-14,16-18H2,(H,30,32).
What are the key properties of N-[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-(oxan-4-yloxy)acetamide?
N-[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-(oxan-4-yloxy)acetamide has a molecular weight of 481.04 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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-(oxan-4-yloxy)acetamide is sourced from PubChem (CID 19381100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).