N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride

C17H22Cl3N3O3 — CID 172910690

IUPACN-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride
SMILESCl.O=C(CNC(=O)c1cc(Cl)ccc1Cl)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O
InChIInChI=1S/C17H21Cl2N3O3.ClH/c18-11-1-2-13(19)12(5-11)17(25)21-8-16(24)22-14-3-9-6-20-7-10(9)4-15(14)23;/h1-2,5,9-10,14-15,20,23H,3-4,6-8H2,(H,21,25)(H,22,24);1H/t9-,10+,14-,15-;/m0./s1
InChIKeyFBBGWVLIFSFDHB-ZKXLTRFUSA-N
MW422.74 g/mol
LogP1.62
Rot. Bonds4

About N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride

N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride (PubChem CID 172910690) has the molecular formula C17H22Cl3N3O3 and a molecular weight of 422.74 g/mol. Its IUPAC name is N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride
PubChem CID172910690
Molecular FormulaC17H22Cl3N3O3
Molecular Weight422.74 g/mol
Exact Mass421.07
IUPAC NameN-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride
SMILESCl.O=C(CNC(=O)c1cc(Cl)ccc1Cl)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O
InChIInChI=1S/C17H21Cl2N3O3.ClH/c18-11-1-2-13(19)12(5-11)17(25)21-8-16(24)22-14-3-9-6-20-7-10(9)4-15(14)23;/h1-2,5,9-10,14-15,20,23H,3-4,6-8H2,(H,21,25)(H,22,24);1H/t9-,10+,14-,15-;/m0./s1
InChIKeyFBBGWVLIFSFDHB-ZKXLTRFUSA-N
XLogP1.62
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride with MolForge

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Related Compounds

[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]methylboronic acid
CID 142284164
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CID 79689600
2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
2,4-dichloro-N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 51165988
CID 123415418
CID 123415418
3-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 91795654
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
3,4-dichloro-N-[2-[(3-methylpiperidin-4-yl)amino]-2-oxoethyl]benzamide
CID 120555666
2,4-dichloro-N-[2-[[(1S,3R)-3-cyanocyclopentyl]amino]-2-oxoethyl]benzamide
CID 99785550
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride
CID 172909933
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride?
The IUPAC name of N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride (CID 172910690) is N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride?
The canonical SMILES for N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride is Cl.O=C(CNC(=O)c1cc(Cl)ccc1Cl)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O.
What is the InChIKey of N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride?
The InChIKey is FBBGWVLIFSFDHB-ZKXLTRFUSA-N. The full InChI is InChI=1S/C17H21Cl2N3O3.ClH/c18-11-1-2-13(19)12(5-11)17(25)21-8-16(24)22-14-3-9-6-20-7-10(9)4-15(14)23;/h1-2,5,9-10,14-15,20,23H,3-4,6-8H2,(H,21,25)(H,22,24);1H/t9-,10+,14-,15-;/m0./s1.
What are the key properties of N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride?
N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride has a molecular weight of 422.74 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride is sourced from PubChem (CID 172910690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).