3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one

C26H33N3O3 — CID 157234450

IUPAC3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one
SMILESCOc1cc(OCCCN2CCC[C@H](C)C2)ccc1-n1c(C)nc2ccc(C)cc2c1=O
InChIInChI=1S/C26H33N3O3/c1-18-8-10-23-22(15-18)26(30)29(20(3)27-23)24-11-9-21(16-25(24)31-4)32-14-6-13-28-12-5-7-19(2)17-28/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3/t19-/m0/s1
InChIKeyPWLMWSJFXAQPEF-IBGZPJMESA-N
MW435.57 g/mol
LogP4.51
Rot. Bonds7

About 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one

3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one (PubChem CID 157234450) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one
PubChem CID157234450
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one
SMILESCOc1cc(OCCCN2CCC[C@H](C)C2)ccc1-n1c(C)nc2ccc(C)cc2c1=O
InChIInChI=1S/C26H33N3O3/c1-18-8-10-23-22(15-18)26(30)29(20(3)27-23)24-11-9-21(16-25(24)31-4)32-14-6-13-28-12-5-7-19(2)17-28/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3/t19-/m0/s1
InChIKeyPWLMWSJFXAQPEF-IBGZPJMESA-N
XLogP4.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3-methylquinazolin-4-one
CID 11524620
2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride
CID 158393787
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[4,3-d]pyrimidin-4-one
CID 87677054
ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 86600244
3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
CID 87675182
ethyl 3-[2-(1-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 23151352
2-methyl-6-(3-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11583574
1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpyrrolidine
CID 146453469
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
(3R)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidine
CID 2181266

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one?
The IUPAC name of 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one (CID 157234450) is 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one.
What is the SMILES notation for 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one?
The canonical SMILES for 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one is COc1cc(OCCCN2CCC[C@H](C)C2)ccc1-n1c(C)nc2ccc(C)cc2c1=O.
What is the InChIKey of 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one?
The InChIKey is PWLMWSJFXAQPEF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18-8-10-23-22(15-18)26(30)29(20(3)27-23)24-11-9-21(16-25(24)31-4)32-14-6-13-28-12-5-7-19(2)17-28/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3/t19-/m0/s1.
What are the key properties of 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one?
3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one has a molecular weight of 435.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one is sourced from PubChem (CID 157234450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).