2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

C52H52N10O2 — CID 158306748

IUPAC2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1.O=C1N(Cc2nccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C27H27N5O.C25H25N5O/c33-26-27(11-5-15-32(26)19-24-21-7-2-1-6-20(21)10-14-28-24)12-16-31(17-13-27)25-18-29-22-8-3-4-9-23(22)30-25;26-16-19-5-3-6-20(15-19)18-30-12-4-9-25(24(30)31)10-13-29(14-11-25)23-17-27-21-7-1-2-8-22(21)28-23/h1-4,6-10,14,18H,5,11-13,15-17,19H2;1-3,5-8,15,17H,4,9-14,18H2
InChIKeyGNECVGVZEFKCTH-UHFFFAOYSA-N
MW849.06 g/mol
LogP8.50
Rot. Bonds6

About 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (PubChem CID 158306748) has the molecular formula C52H52N10O2 and a molecular weight of 849.06 g/mol. Its IUPAC name is 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
PubChem CID158306748
Molecular FormulaC52H52N10O2
Molecular Weight849.06 g/mol
Exact Mass848.43
IUPAC Name2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1.O=C1N(Cc2nccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C27H27N5O.C25H25N5O/c33-26-27(11-5-15-32(26)19-24-21-7-2-1-6-20(21)10-14-28-24)12-16-31(17-13-27)25-18-29-22-8-3-4-9-23(22)30-25;26-16-19-5-3-6-20(15-19)18-30-12-4-9-25(24(30)31)10-13-29(14-11-25)23-17-27-21-7-1-2-8-22(21)28-23/h1-4,6-10,14,18H,5,11-13,15-17,19H2;1-3,5-8,15,17H,4,9-14,18H2
InChIKeyGNECVGVZEFKCTH-UHFFFAOYSA-N
XLogP8.50
TPSA135.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.06
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The IUPAC name of 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (CID 158306748) is 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1.O=C1N(Cc2nccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The InChIKey is GNECVGVZEFKCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O.C25H25N5O/c33-26-27(11-5-15-32(26)19-24-21-7-2-1-6-20(21)10-14-28-24)12-16-31(17-13-27)25-18-29-22-8-3-4-9-23(22)30-25;26-16-19-5-3-6-20(15-19)18-30-12-4-9-25(24(30)31)10-13-29(14-11-25)23-17-27-21-7-1-2-8-22(21)28-23/h1-4,6-10,14,18H,5,11-13,15-17,19H2;1-3,5-8,15,17H,4,9-14,18H2.
What are the key properties of 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile has a molecular weight of 849.06 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;3-[(1-oxo-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 158306748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).