9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

C21H28N4O2 — CID 56749582

IUPAC9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCOc1ccc2nc(CN3CCC4(CC3)C(=O)NCCN4C)ccc2c1
InChIInChI=1S/C21H28N4O2/c1-3-27-18-6-7-19-16(14-18)4-5-17(23-19)15-25-11-8-21(9-12-25)20(26)22-10-13-24(21)2/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,26)
InChIKeyRLKKXFNUUINQLY-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.03
Rot. Bonds4

About 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56749582) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56749582
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCOc1ccc2nc(CN3CCC4(CC3)C(=O)NCCN4C)ccc2c1
InChIInChI=1S/C21H28N4O2/c1-3-27-18-6-7-19-16(14-18)4-5-17(23-19)15-25-11-8-21(9-12-25)20(26)22-10-13-24(21)2/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,26)
InChIKeyRLKKXFNUUINQLY-UHFFFAOYSA-N
XLogP2.03
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56749582) is 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is CCOc1ccc2nc(CN3CCC4(CC3)C(=O)NCCN4C)ccc2c1.
What is the InChIKey of 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is RLKKXFNUUINQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-27-18-6-7-19-16(14-18)4-5-17(23-19)15-25-11-8-21(9-12-25)20(26)22-10-13-24(21)2/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,26).
What are the key properties of 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 368.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56749582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).