2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C27H27N5O — CID 53259122

IUPAC2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc3cnccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C27H27N5O/c33-26-27(10-4-14-32(26)19-21-6-3-5-20-17-28-13-9-22(20)21)11-15-31(16-12-27)25-18-29-23-7-1-2-8-24(23)30-25/h1-3,5-9,13,17-18H,4,10-12,14-16,19H2
InChIKeyRPVVAVOLOVQNCK-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.59
Rot. Bonds3

About 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259122) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259122
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc3cnccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C27H27N5O/c33-26-27(10-4-14-32(26)19-21-6-3-5-20-17-28-13-9-22(20)21)11-15-31(16-12-27)25-18-29-23-7-1-2-8-24(23)30-25/h1-3,5-9,13,17-18H,4,10-12,14-16,19H2
InChIKeyRPVVAVOLOVQNCK-UHFFFAOYSA-N
XLogP4.59
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259122) is 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2cccc3cnccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is RPVVAVOLOVQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c33-26-27(10-4-14-32(26)19-21-6-3-5-20-17-28-13-9-22(20)21)11-15-31(16-12-27)25-18-29-23-7-1-2-8-24(23)30-25/h1-3,5-9,13,17-18H,4,10-12,14-16,19H2.
What are the key properties of 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 437.55 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).