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

C19H27ClN4O3 — CID 172911052

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)cc1N1CCNC1=O.Cl
InChIInChI=1S/C19H26N4O3.ClH/c1-11-2-3-12(7-16(11)23-5-4-21-19(23)26)18(25)22-15-6-13-9-20-10-14(13)8-17(15)24;/h2-3,7,13-15,17,20,24H,4-6,8-10H2,1H3,(H,21,26)(H,22,25);1H/t13-,14+,15-,17-;/m0./s1
InChIKeyOZFLVWLVDSXRTE-SDHFGCOHSA-N
MW394.90 g/mol
LogP1.04
Rot. Bonds3

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

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride (PubChem CID 172911052) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
PubChem CID172911052
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)cc1N1CCNC1=O.Cl
InChIInChI=1S/C19H26N4O3.ClH/c1-11-2-3-12(7-16(11)23-5-4-21-19(23)26)18(25)22-15-6-13-9-20-10-14(13)8-17(15)24;/h2-3,7,13-15,17,20,24H,4-6,8-10H2,1H3,(H,21,26)(H,22,25);1H/t13-,14+,15-,17-;/m0./s1
InChIKeyOZFLVWLVDSXRTE-SDHFGCOHSA-N
XLogP1.04
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 172910400
4-chloro-3-(2-oxoimidazolidin-1-yl)-N-piperidin-3-ylbenzamide
CID 119427326
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
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CID 56722277
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CID 71937894
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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride (CID 172911052) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride is Cc1ccc(C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)cc1N1CCNC1=O.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride?
The InChIKey is OZFLVWLVDSXRTE-SDHFGCOHSA-N. The full InChI is InChI=1S/C19H26N4O3.ClH/c1-11-2-3-12(7-16(11)23-5-4-21-19(23)26)18(25)22-15-6-13-9-20-10-14(13)8-17(15)24;/h2-3,7,13-15,17,20,24H,4-6,8-10H2,1H3,(H,21,26)(H,22,25);1H/t13-,14+,15-,17-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 172911052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).