[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride

C17H21ClN2O3 — CID 120658309

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride
SMILESCOc1cccc2c1OCC(C(=O)N1C[C@H]3CNC[C@H]3C1)=C2.Cl
InChIInChI=1S/C17H20N2O3.ClH/c1-21-15-4-2-3-11-5-12(10-22-16(11)15)17(20)19-8-13-6-18-7-14(13)9-19;/h2-5,13-14,18H,6-10H2,1H3;1H/t13-,14+;
InChIKeyGBFRCFCSJCJEEW-KAECKJJSSA-N
MW336.82 g/mol
LogP1.57
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride (PubChem CID 120658309) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride
PubChem CID120658309
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride
SMILESCOc1cccc2c1OCC(C(=O)N1C[C@H]3CNC[C@H]3C1)=C2.Cl
InChIInChI=1S/C17H20N2O3.ClH/c1-21-15-4-2-3-11-5-12(10-22-16(11)15)17(20)19-8-13-6-18-7-14(13)9-19;/h2-5,13-14,18H,6-10H2,1H3;1H/t13-,14+;
InChIKeyGBFRCFCSJCJEEW-KAECKJJSSA-N
XLogP1.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone
CID 120658310
[3-(aminomethyl)pyrrolidin-1-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride
CID 119483721
2-[4-(8-methoxy-2H-chromene-3-carbonyl)morpholin-2-yl]acetic acid
CID 119247509
8-methoxy-2H-chromene-3-carboxylate
CID 6933959
(8-methoxy-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971286
(8-methoxy-2H-chromen-3-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95308857
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 66210628
(2S)-1-(8-methoxy-2H-chromene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365618
8-methoxy-N-(2-pyrrolidin-3-ylethyl)-2H-chromene-3-carboxamide
CID 119533955
8-methoxy-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide;hydrochloride
CID 119500438
[2-(1-aminoethyl)piperidin-1-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride
CID 119434852
N-(3-aminobutyl)-8-methoxy-2H-chromene-3-carboxamide;hydrochloride
CID 119495370

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride (CID 120658309) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride is COc1cccc2c1OCC(C(=O)N1C[C@H]3CNC[C@H]3C1)=C2.Cl.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
The InChIKey is GBFRCFCSJCJEEW-KAECKJJSSA-N. The full InChI is InChI=1S/C17H20N2O3.ClH/c1-21-15-4-2-3-11-5-12(10-22-16(11)15)17(20)19-8-13-6-18-7-14(13)9-19;/h2-5,13-14,18H,6-10H2,1H3;1H/t13-,14+;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120658309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).