1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one

C28H32N6O4 — CID 171650741

IUPAC1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
SMILESO=C1c2c(nc(OCC34CCCN3CCC4)nc2N2CCCOCC2)CN1c1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C28H32N6O4/c35-22-16-19-6-1-2-7-20(19)24(30-22)34-17-21-23(26(34)36)25(32-10-5-14-37-15-13-32)31-27(29-21)38-18-28-8-3-11-33(28)12-4-9-28/h1-2,6-7,16H,3-5,8-15,17-18H2,(H,30,35)
InChIKeyKSOKIZNCSDNIOK-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one

1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one (PubChem CID 171650741) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
PubChem CID171650741
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
SMILESO=C1c2c(nc(OCC34CCCN3CCC4)nc2N2CCCOCC2)CN1c1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C28H32N6O4/c35-22-16-19-6-1-2-7-20(19)24(30-22)34-17-21-23(26(34)36)25(32-10-5-14-37-15-13-32)31-27(29-21)38-18-28-8-3-11-33(28)12-4-9-28/h1-2,6-7,16H,3-5,8-15,17-18H2,(H,30,35)
InChIKeyKSOKIZNCSDNIOK-UHFFFAOYSA-N
XLogP2.71
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,4-Dimethyl-4-(methylamino)pyrrolidin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,7-dimethylpyrido[4,3-d]pyrimidin-5-one
CID 170572090
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 171650738
1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
CID 171650743
1-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
CID 171650837
tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 171650843
2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperidin-1-yl-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203260
4-(azepan-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203333
4-(azepan-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203358
Tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171650634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
The IUPAC name of 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one (CID 171650741) is 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one is O=C1c2c(nc(OCC34CCCN3CCC4)nc2N2CCCOCC2)CN1c1[nH]c(=O)cc2ccccc12.
What is the InChIKey of 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
The InChIKey is KSOKIZNCSDNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c35-22-16-19-6-1-2-7-20(19)24(30-22)34-17-21-23(26(34)36)25(32-10-5-14-37-15-13-32)31-27(29-21)38-18-28-8-3-11-33(28)12-4-9-28/h1-2,6-7,16H,3-5,8-15,17-18H2,(H,30,35).
What are the key properties of 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one has a molecular weight of 516.60 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 171650741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).