4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H28N4O2 — CID 72860489

IUPAC4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1cccc2cc(CO)c(N3CCN(C)C4(CCNC(=O)CC4)C3)nc12
InChIInChI=1S/C21H28N4O2/c1-15-4-3-5-16-12-17(13-26)20(23-19(15)16)25-11-10-24(2)21(14-25)7-6-18(27)22-9-8-21/h3-5,12,26H,6-11,13-14H2,1-2H3,(H,22,27)
InChIKeyWLYJPRPWJYOBAD-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.83
Rot. Bonds2

About 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72860489) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72860489
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1cccc2cc(CO)c(N3CCN(C)C4(CCNC(=O)CC4)C3)nc12
InChIInChI=1S/C21H28N4O2/c1-15-4-3-5-16-12-17(13-26)20(23-19(15)16)25-11-10-24(2)21(14-25)7-6-18(27)22-9-8-21/h3-5,12,26H,6-11,13-14H2,1-2H3,(H,22,27)
InChIKeyWLYJPRPWJYOBAD-UHFFFAOYSA-N
XLogP1.83
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72860489) is 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1cccc2cc(CO)c(N3CCN(C)C4(CCNC(=O)CC4)C3)nc12.
What is the InChIKey of 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is WLYJPRPWJYOBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-4-3-5-16-12-17(13-26)20(23-19(15)16)25-11-10-24(2)21(14-25)7-6-18(27)22-9-8-21/h3-5,12,26H,6-11,13-14H2,1-2H3,(H,22,27).
What are the key properties of 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 368.48 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72860489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).