(3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C28H31Cl2N3O4 — CID 142601823

IUPAC(3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc21
InChIInChI=1S/C28H31Cl2N3O4/c1-31(28(36)37-17-18-10-22(29)13-23(30)11-18)26-5-4-20-2-3-21(12-25(20)26)19-6-8-32(9-7-19)16-27(35)33-14-24(34)15-33/h2-3,6,10-13,24,26,34H,4-5,7-9,14-17H2,1H3
InChIKeyLDJNXMLFHSNMOY-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.54
Rot. Bonds6

About (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

(3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 142601823) has the molecular formula C28H31Cl2N3O4 and a molecular weight of 544.48 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID142601823
Molecular FormulaC28H31Cl2N3O4
Molecular Weight544.48 g/mol
Exact Mass543.17
IUPAC Name(3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc21
InChIInChI=1S/C28H31Cl2N3O4/c1-31(28(36)37-17-18-10-22(29)13-23(30)11-18)26-5-4-20-2-3-21(12-25(20)26)19-6-8-32(9-7-19)16-27(35)33-14-24(34)15-33/h2-3,6,10-13,24,26,34H,4-5,7-9,14-17H2,1H3
InChIKeyLDJNXMLFHSNMOY-UHFFFAOYSA-N
XLogP4.54
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 142601823) is (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc21.
What is the InChIKey of (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is LDJNXMLFHSNMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4/c1-31(28(36)37-17-18-10-22(29)13-23(30)11-18)26-5-4-20-2-3-21(12-25(20)26)19-6-8-32(9-7-19)16-27(35)33-14-24(34)15-33/h2-3,6,10-13,24,26,34H,4-5,7-9,14-17H2,1H3.
What are the key properties of (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
(3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 544.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl N-[6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 142601823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).