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]-2,2-diethoxyacetamide

C27H33ClN2O3 — CID 19380972

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]-2,2-diethoxyacetamide
SMILESCCOC(OCC)C(=O)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C27H33ClN2O3/c1-3-32-26(33-4-2)25(31)29-19-11-13-30(14-12-19)17-27-16-22(20-7-5-6-8-23(20)27)21-10-9-18(28)15-24(21)27/h5-10,15,19,22,26H,3-4,11-14,16-17H2,1-2H3,(H,29,31)
InChIKeyDOWHWGWRLJFPKD-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.45
Rot. Bonds8

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]-2,2-diethoxyacetamide

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]-2,2-diethoxyacetamide (PubChem CID 19380972) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 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]-2,2-diethoxyacetamide.

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]-2,2-diethoxyacetamide
PubChem CID19380972
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
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]-2,2-diethoxyacetamide
SMILESCCOC(OCC)C(=O)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C27H33ClN2O3/c1-3-32-26(33-4-2)25(31)29-19-11-13-30(14-12-19)17-27-16-22(20-7-5-6-8-23(20)27)21-10-9-18(28)15-24(21)27/h5-10,15,19,22,26H,3-4,11-14,16-17H2,1-2H3,(H,29,31)
InChIKeyDOWHWGWRLJFPKD-UHFFFAOYSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]-2,2-diethoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2,2-diethoxyacetamide?
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]-2,2-diethoxyacetamide (CID 19380972) 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]-2,2-diethoxyacetamide.
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]-2,2-diethoxyacetamide?
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]-2,2-diethoxyacetamide is CCOC(OCC)C(=O)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]-2,2-diethoxyacetamide?
The InChIKey is DOWHWGWRLJFPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-3-32-26(33-4-2)25(31)29-19-11-13-30(14-12-19)17-27-16-22(20-7-5-6-8-23(20)27)21-10-9-18(28)15-24(21)27/h5-10,15,19,22,26H,3-4,11-14,16-17H2,1-2H3,(H,29,31).
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]-2,2-diethoxyacetamide?
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]-2,2-diethoxyacetamide has a molecular weight of 469.03 g/mol, XLogP of 4.45, 8 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]-2,2-diethoxyacetamide is sourced from PubChem (CID 19380972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).