7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C22H26N2O4 — CID 171909821

IUPAC7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1c(OC(C)C(=O)N2C[C@H]3CNC[C@H]3C2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C22H26N2O4/c1-12-19(7-6-17-16-4-3-5-18(16)22(26)28-20(12)17)27-13(2)21(25)24-10-14-8-23-9-15(14)11-24/h6-7,13-15,23H,3-5,8-11H2,1-2H3/t13?,14-,15+
InChIKeyRLWSISDKJNFBPK-GOOCMWNKSA-N
MW382.46 g/mol
LogP2.04
Rot. Bonds3

About 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 171909821) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID171909821
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1c(OC(C)C(=O)N2C[C@H]3CNC[C@H]3C2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C22H26N2O4/c1-12-19(7-6-17-16-4-3-5-18(16)22(26)28-20(12)17)27-13(2)21(25)24-10-14-8-23-9-15(14)11-24/h6-7,13-15,23H,3-5,8-11H2,1-2H3/t13?,14-,15+
InChIKeyRLWSISDKJNFBPK-GOOCMWNKSA-N
XLogP2.04
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one with MolForge

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Related Compounds

7-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171907696
11-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256787
5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 171907228
7-[1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171386239
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
3-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 3522957
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085288
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(oxan-4-yl)propanamide
CID 171386902
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 171909821) is 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1c(OC(C)C(=O)N2C[C@H]3CNC[C@H]3C2)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is RLWSISDKJNFBPK-GOOCMWNKSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-12-19(7-6-17-16-4-3-5-18(16)22(26)28-20(12)17)27-13(2)21(25)24-10-14-8-23-9-15(14)11-24/h6-7,13-15,23H,3-5,8-11H2,1-2H3/t13?,14-,15+.
What are the key properties of 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 382.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 171909821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).