7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one

C25H31N3O3 — CID 172780847

IUPAC7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one
SMILESCOCc1ccc2c(=O)[nH]c(-c3ccc(OCCCN4CCC[C@H](C)C4)cc3)nc2c1
InChIInChI=1S/C25H31N3O3/c1-18-5-3-12-28(16-18)13-4-14-31-21-9-7-20(8-10-21)24-26-23-15-19(17-30-2)6-11-22(23)25(29)27-24/h6-11,15,18H,3-5,12-14,16-17H2,1-2H3,(H,26,27,29)/t18-/m0/s1
InChIKeyOFQOVASGBRGGDC-SFHVURJKSA-N
MW421.54 g/mol
LogP4.24
Rot. Bonds8

About 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one

7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one (PubChem CID 172780847) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one
PubChem CID172780847
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one
SMILESCOCc1ccc2c(=O)[nH]c(-c3ccc(OCCCN4CCC[C@H](C)C4)cc3)nc2c1
InChIInChI=1S/C25H31N3O3/c1-18-5-3-12-28(16-18)13-4-14-31-21-9-7-20(8-10-21)24-26-23-15-19(17-30-2)6-11-22(23)25(29)27-24/h6-11,15,18H,3-5,12-14,16-17H2,1-2H3,(H,26,27,29)/t18-/m0/s1
InChIKeyOFQOVASGBRGGDC-SFHVURJKSA-N
XLogP4.24
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(methoxymethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-quinazolin-4-one
CID 172703323
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-methyl-4-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67281880
3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]pyrido[3,2-d]pyrimidin-4-one
CID 11494881
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293
3,8-dimethyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 11509710
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
CID 159763273
1-[3-(4-chloro-3-ethylphenoxy)propyl]-3-methylpiperidine
CID 2935991
2-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3-methylquinazolin-4-one
CID 11524620

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one (CID 172780847) is 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one is COCc1ccc2c(=O)[nH]c(-c3ccc(OCCCN4CCC[C@H](C)C4)cc3)nc2c1.
What is the InChIKey of 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one?
The InChIKey is OFQOVASGBRGGDC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-5-3-12-28(16-18)13-4-14-31-21-9-7-20(8-10-21)24-26-23-15-19(17-30-2)6-11-22(23)25(29)27-24/h6-11,15,18H,3-5,12-14,16-17H2,1-2H3,(H,26,27,29)/t18-/m0/s1.
What are the key properties of 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one?
7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one has a molecular weight of 421.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 172780847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).