2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C28H29N5O — CID 53259288

IUPAC2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc2n1
InChIInChI=1S/C28H29N5O/c1-20-17-21(22-7-2-3-8-23(22)30-20)19-33-14-6-11-28(27(33)34)12-15-32(16-13-28)26-18-29-24-9-4-5-10-25(24)31-26/h2-5,7-10,17-18H,6,11-16,19H2,1H3
InChIKeyNDITZTQINKQMSZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.90
Rot. Bonds3

About 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259288) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259288
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc2n1
InChIInChI=1S/C28H29N5O/c1-20-17-21(22-7-2-3-8-23(22)30-20)19-33-14-6-11-28(27(33)34)12-15-32(16-13-28)26-18-29-24-9-4-5-10-25(24)31-26/h2-5,7-10,17-18H,6,11-16,19H2,1H3
InChIKeyNDITZTQINKQMSZ-UHFFFAOYSA-N
XLogP4.90
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259288) is 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc2n1.
What is the InChIKey of 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is NDITZTQINKQMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-20-17-21(22-7-2-3-8-23(22)30-20)19-33-14-6-11-28(27(33)34)12-15-32(16-13-28)26-18-29-24-9-4-5-10-25(24)31-26/h2-5,7-10,17-18H,6,11-16,19H2,1H3.
What are the key properties of 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 451.57 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylquinolin-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).