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

C27H28N4OS — CID 158490457

IUPAC6-[(3S,4R)-1-ethyl-4-thiophen-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](c2cccs2)C1
InChIInChI=1S/C27H28N4OS/c1-3-30-15-23(25-5-4-8-33-25)24(16-30)31-14-21-11-22-20(10-19(21)12-26(31)32)13-29-27(22)18-6-7-28-17(2)9-18/h4-11,23-24H,3,12-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyCVCZARVIXWXKDS-DNQXCXABSA-N
MW456.62 g/mol
LogP4.18
Rot. Bonds4

About 6-[(3S,4R)-1-ethyl-4-thiophen-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-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 158490457) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 6-[(3S,4R)-1-ethyl-4-thiophen-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-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID158490457
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name6-[(3S,4R)-1-ethyl-4-thiophen-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](c2cccs2)C1
InChIInChI=1S/C27H28N4OS/c1-3-30-15-23(25-5-4-8-33-25)24(16-30)31-14-21-11-22-20(10-19(21)12-26(31)32)13-29-27(22)18-6-7-28-17(2)9-18/h4-11,23-24H,3,12-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyCVCZARVIXWXKDS-DNQXCXABSA-N
XLogP4.18
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-1-ethyl-4-thiophen-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-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 158490457) is 6-[(3S,4R)-1-ethyl-4-thiophen-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-thiophen-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-thiophen-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](c2cccs2)C1.
What is the InChIKey of 6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is CVCZARVIXWXKDS-DNQXCXABSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-3-30-15-23(25-5-4-8-33-25)24(16-30)31-14-21-11-22-20(10-19(21)12-26(31)32)13-29-27(22)18-6-7-28-17(2)9-18/h4-11,23-24H,3,12-16H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of 6-[(3S,4R)-1-ethyl-4-thiophen-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-thiophen-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 456.62 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-1-ethyl-4-thiophen-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 158490457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).