6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C26H32N4O — CID 158490458

IUPAC6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C(C)C)C1
InChIInChI=1S/C26H32N4O/c1-5-29-14-23(16(2)3)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-17(4)8-18/h6-10,16,23-24H,5,11-15H2,1-4H3/t23-,24+/m0/s1
InChIKeyJAVJZILPVSZBAF-BJKOFHAPSA-N
MW416.57 g/mol
LogP3.60
Rot. Bonds4

About 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 158490458) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID158490458
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C(C)C)C1
InChIInChI=1S/C26H32N4O/c1-5-29-14-23(16(2)3)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-17(4)8-18/h6-10,16,23-24H,5,11-15H2,1-4H3/t23-,24+/m0/s1
InChIKeyJAVJZILPVSZBAF-BJKOFHAPSA-N
XLogP3.60
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 158490458) is 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C(C)C)C1.
What is the InChIKey of 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is JAVJZILPVSZBAF-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H32N4O/c1-5-29-14-23(16(2)3)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-17(4)8-18/h6-10,16,23-24H,5,11-15H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 416.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 158490458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).