7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one

C25H26N4O2 — CID 118041573

IUPAC7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5C[C@H]6CC(C)N[C@H]6C5)cc4oc3=O)cc2c(C)n1
InChIInChI=1S/C25H26N4O2/c1-14-6-19-12-28(13-22(19)27-14)20-5-4-17-7-21(25(30)31-24(17)9-20)18-8-23-16(3)26-15(2)10-29(23)11-18/h4-5,7-11,14,19,22,27H,6,12-13H2,1-3H3/t14?,19-,22+/m1/s1
InChIKeyOZKBKIAGMYAWMB-SVDVAIQXSA-N
MW414.51 g/mol
LogP3.91
Rot. Bonds2

About 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one

7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one (PubChem CID 118041573) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one.

Molecular Properties

Compound Name7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one
PubChem CID118041573
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5C[C@H]6CC(C)N[C@H]6C5)cc4oc3=O)cc2c(C)n1
InChIInChI=1S/C25H26N4O2/c1-14-6-19-12-28(13-22(19)27-14)20-5-4-17-7-21(25(30)31-24(17)9-20)18-8-23-16(3)26-15(2)10-29(23)11-18/h4-5,7-11,14,19,22,27H,6,12-13H2,1-3H3/t14?,19-,22+/m1/s1
InChIKeyOZKBKIAGMYAWMB-SVDVAIQXSA-N
XLogP3.91
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
The IUPAC name of 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one (CID 118041573) is 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one.
What is the SMILES notation for 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
The canonical SMILES for 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one is Cc1cn2cc(-c3cc4ccc(N5C[C@H]6CC(C)N[C@H]6C5)cc4oc3=O)cc2c(C)n1.
What is the InChIKey of 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
The InChIKey is OZKBKIAGMYAWMB-SVDVAIQXSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-14-6-19-12-28(13-22(19)27-14)20-5-4-17-7-21(25(30)31-24(17)9-20)18-8-23-16(3)26-15(2)10-29(23)11-18/h4-5,7-11,14,19,22,27H,6,12-13H2,1-3H3/t14?,19-,22+/m1/s1.
What are the key properties of 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one has a molecular weight of 414.51 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one is sourced from PubChem (CID 118041573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).