7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

C25H24N2O5 — CID 97448938

IUPAC7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCC(=O)N1Cc2ccccc2[C@@H]2CN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)C[C@@H]21
InChIInChI=1S/C25H24N2O5/c1-15-9-25(30)32-23-10-18(7-8-19(15)23)31-14-24(29)26-12-21-20-6-4-3-5-17(20)11-27(16(2)28)22(21)13-26/h3-10,21-22H,11-14H2,1-2H3/t21-,22-/m0/s1
InChIKeyCURXBCWJXIMTEU-VXKWHMMOSA-N
MW432.48 g/mol
LogP2.84
Rot. Bonds3

About 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 97448938) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID97448938
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCC(=O)N1Cc2ccccc2[C@@H]2CN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)C[C@@H]21
InChIInChI=1S/C25H24N2O5/c1-15-9-25(30)32-23-10-18(7-8-19(15)23)31-14-24(29)26-12-21-20-6-4-3-5-17(20)11-27(16(2)28)22(21)13-26/h3-10,21-22H,11-14H2,1-2H3/t21-,22-/m0/s1
InChIKeyCURXBCWJXIMTEU-VXKWHMMOSA-N
XLogP2.84
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one with MolForge

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Related Compounds

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7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
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tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
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7-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 24627943
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491858
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
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CID 882295
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491852
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
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7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 3852542

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 97448938) is 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is CC(=O)N1Cc2ccccc2[C@@H]2CN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)C[C@@H]21.
What is the InChIKey of 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is CURXBCWJXIMTEU-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-15-9-25(30)32-23-10-18(7-8-19(15)23)31-14-24(29)26-12-21-20-6-4-3-5-17(20)11-27(16(2)28)22(21)13-26/h3-10,21-22H,11-14H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 432.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 97448938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).