7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one

C23H23N5O2 — CID 118037587

IUPAC7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5CC[C@H]6CNC[C@H]65)cc4oc3=O)nc2c(C)n1
InChIInChI=1S/C23H23N5O2/c1-13-11-27-12-19(26-22(27)14(2)25-13)18-7-15-3-4-17(8-21(15)30-23(18)29)28-6-5-16-9-24-10-20(16)28/h3-4,7-8,11-12,16,20,24H,5-6,9-10H2,1-2H3/t16-,20+/m0/s1
InChIKeyQMVXWTYGGHBGER-OXJNMPFZSA-N
MW401.47 g/mol
LogP2.92
Rot. Bonds2

About 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one

7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one (PubChem CID 118037587) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
PubChem CID118037587
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5CC[C@H]6CNC[C@H]65)cc4oc3=O)nc2c(C)n1
InChIInChI=1S/C23H23N5O2/c1-13-11-27-12-19(26-22(27)14(2)25-13)18-7-15-3-4-17(8-21(15)30-23(18)29)28-6-5-16-9-24-10-20(16)28/h3-4,7-8,11-12,16,20,24H,5-6,9-10H2,1-2H3/t16-,20+/m0/s1
InChIKeyQMVXWTYGGHBGER-OXJNMPFZSA-N
XLogP2.92
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
The IUPAC name of 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one (CID 118037587) is 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one.
What is the SMILES notation for 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
The canonical SMILES for 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one is Cc1cn2cc(-c3cc4ccc(N5CC[C@H]6CNC[C@H]65)cc4oc3=O)nc2c(C)n1.
What is the InChIKey of 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
The InChIKey is QMVXWTYGGHBGER-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-13-11-27-12-19(26-22(27)14(2)25-13)18-7-15-3-4-17(8-21(15)30-23(18)29)28-6-5-16-9-24-10-20(16)28/h3-4,7-8,11-12,16,20,24H,5-6,9-10H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one has a molecular weight of 401.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one is sourced from PubChem (CID 118037587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).