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-dimethylpropanamide

C26H31ClN2O — CID 19381009

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-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C26H31ClN2O/c1-25(2,3)24(30)28-18-10-12-29(13-11-18)16-26-15-21(19-6-4-5-7-22(19)26)20-9-8-17(27)14-23(20)26/h4-9,14,18,21H,10-13,15-16H2,1-3H3,(H,28,30)
InChIKeyCEMGSMJPVGFUSR-UHFFFAOYSA-N
MW423.00 g/mol
LogP5.10
Rot. Bonds3

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-dimethylpropanamide

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-dimethylpropanamide (PubChem CID 19381009) has the molecular formula C26H31ClN2O and a molecular weight of 423.00 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-dimethylpropanamide.

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-dimethylpropanamide
PubChem CID19381009
Molecular FormulaC26H31ClN2O
Molecular Weight423.00 g/mol
Exact Mass422.21
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-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C26H31ClN2O/c1-25(2,3)24(30)28-18-10-12-29(13-11-18)16-26-15-21(19-6-4-5-7-22(19)26)20-9-8-17(27)14-23(20)26/h4-9,14,18,21H,10-13,15-16H2,1-3H3,(H,28,30)
InChIKeyCEMGSMJPVGFUSR-UHFFFAOYSA-N
XLogP5.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethylpropanamide 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]-2,2-dimethylpropanamide?
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-dimethylpropanamide (CID 19381009) 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-dimethylpropanamide.
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-dimethylpropanamide?
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-dimethylpropanamide is CC(C)(C)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-dimethylpropanamide?
The InChIKey is CEMGSMJPVGFUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O/c1-25(2,3)24(30)28-18-10-12-29(13-11-18)16-26-15-21(19-6-4-5-7-22(19)26)20-9-8-17(27)14-23(20)26/h4-9,14,18,21H,10-13,15-16H2,1-3H3,(H,28,30).
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-dimethylpropanamide?
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-dimethylpropanamide has a molecular weight of 423.00 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-dimethylpropanamide is sourced from PubChem (CID 19381009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).