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-phenoxyacetamide

C29H29ClN2O2 — CID 19381007

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-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C29H29ClN2O2/c30-20-10-11-24-25-17-29(27(24)16-20,26-9-5-4-8-23(25)26)19-32-14-12-21(13-15-32)31-28(33)18-34-22-6-2-1-3-7-22/h1-11,16,21,25H,12-15,17-19H2,(H,31,33)
InChIKeyNRHMAPPTPCPXRW-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.13
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-phenoxyacetamide

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-phenoxyacetamide (PubChem CID 19381007) has the molecular formula C29H29ClN2O2 and a molecular weight of 473.02 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-phenoxyacetamide.

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-phenoxyacetamide
PubChem CID19381007
Molecular FormulaC29H29ClN2O2
Molecular Weight473.02 g/mol
Exact Mass472.19
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-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C29H29ClN2O2/c30-20-10-11-24-25-17-29(27(24)16-20,26-9-5-4-8-23(25)26)19-32-14-12-21(13-15-32)31-28(33)18-34-22-6-2-1-3-7-22/h1-11,16,21,25H,12-15,17-19H2,(H,31,33)
InChIKeyNRHMAPPTPCPXRW-UHFFFAOYSA-N
XLogP5.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenoxyacetamide 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-phenoxyacetamide?
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-phenoxyacetamide (CID 19381007) 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-phenoxyacetamide.
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-phenoxyacetamide?
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-phenoxyacetamide is O=C(COc1ccccc1)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-phenoxyacetamide?
The InChIKey is NRHMAPPTPCPXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O2/c30-20-10-11-24-25-17-29(27(24)16-20,26-9-5-4-8-23(25)26)19-32-14-12-21(13-15-32)31-28(33)18-34-22-6-2-1-3-7-22/h1-11,16,21,25H,12-15,17-19H2,(H,31,33).
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-phenoxyacetamide?
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-phenoxyacetamide has a molecular weight of 473.02 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenoxyacetamide is sourced from PubChem (CID 19381007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).