2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one

C41H44N10O3 — CID 166461379

IUPAC2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
SMILESO=C1CCN(c2cncc3c(N4CC(N5CCN(c6ccc(-c7nccc(-c8cc9c([nH]8)C8(CCCC8)CNC9=O)n7)cc6)CC5)C4)cccc23)C(O)N1
InChIInChI=1S/C41H44N10O3/c52-36-11-15-51(40(54)47-36)35-22-42-21-31-29(35)4-3-5-34(31)50-23-28(24-50)49-18-16-48(17-19-49)27-8-6-26(7-9-27)38-43-14-10-32(46-38)33-20-30-37(45-33)41(12-1-2-13-41)25-44-39(30)53/h3-10,14,20-22,28,40,45,54H,1-2,11-13,15-19,23-25H2,(H,44,53)(H,47,52)
InChIKeyYJLYKRHCANQEEV-UHFFFAOYSA-N
MW724.87 g/mol
LogP3.86
Rot. Bonds6

About 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one

2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one (PubChem CID 166461379) has the molecular formula C41H44N10O3 and a molecular weight of 724.87 g/mol. Its IUPAC name is 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
PubChem CID166461379
Molecular FormulaC41H44N10O3
Molecular Weight724.87 g/mol
Exact Mass724.36
IUPAC Name2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
SMILESO=C1CCN(c2cncc3c(N4CC(N5CCN(c6ccc(-c7nccc(-c8cc9c([nH]8)C8(CCCC8)CNC9=O)n7)cc6)CC5)C4)cccc23)C(O)N1
InChIInChI=1S/C41H44N10O3/c52-36-11-15-51(40(54)47-36)35-22-42-21-31-29(35)4-3-5-34(31)50-23-28(24-50)49-18-16-48(17-19-49)27-8-6-26(7-9-27)38-43-14-10-32(46-38)33-20-30-37(45-33)41(12-1-2-13-41)25-44-39(30)53/h3-10,14,20-22,28,40,45,54H,1-2,11-13,15-19,23-25H2,(H,44,53)(H,47,52)
InChIKeyYJLYKRHCANQEEV-UHFFFAOYSA-N
XLogP3.86
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.87
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
The IUPAC name of 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one (CID 166461379) is 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
The canonical SMILES for 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one is O=C1CCN(c2cncc3c(N4CC(N5CCN(c6ccc(-c7nccc(-c8cc9c([nH]8)C8(CCCC8)CNC9=O)n7)cc6)CC5)C4)cccc23)C(O)N1.
What is the InChIKey of 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
The InChIKey is YJLYKRHCANQEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N10O3/c52-36-11-15-51(40(54)47-36)35-22-42-21-31-29(35)4-3-5-34(31)50-23-28(24-50)49-18-16-48(17-19-49)27-8-6-26(7-9-27)38-43-14-10-32(46-38)33-20-30-37(45-33)41(12-1-2-13-41)25-44-39(30)53/h3-10,14,20-22,28,40,45,54H,1-2,11-13,15-19,23-25H2,(H,44,53)(H,47,52).
What are the key properties of 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one has a molecular weight of 724.87 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one is sourced from PubChem (CID 166461379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).