6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C48H51F3N6O5 — CID 159991824

IUPAC6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCOc1ccc2c(c1)C(c1ccccc1)N(C1CCN(Cc3cccc(OC(F)(F)F)c3)CC1)C(=O)N2.COc1ccc2c(c1)C(c1ccccc1)N(C1CCNCC1)C(=O)N2
InChIInChI=1S/C28H28F3N3O3.C20H23N3O2/c1-36-22-10-11-25-24(17-22)26(20-7-3-2-4-8-20)34(27(35)32-25)21-12-14-33(15-13-21)18-19-6-5-9-23(16-19)37-28(29,30)31;1-25-16-7-8-18-17(13-16)19(14-5-3-2-4-6-14)23(20(24)22-18)15-9-11-21-12-10-15/h2-11,16-17,21,26H,12-15,18H2,1H3,(H,32,35);2-8,13,15,19,21H,9-12H2,1H3,(H,22,24)
InChIKeyOHATVSKMUFPEQR-UHFFFAOYSA-N
MW848.97 g/mol
LogP9.58
Rot. Bonds9

About 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 159991824) has the molecular formula C48H51F3N6O5 and a molecular weight of 848.97 g/mol. Its IUPAC name is 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID159991824
Molecular FormulaC48H51F3N6O5
Molecular Weight848.97 g/mol
Exact Mass848.39
IUPAC Name6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCOc1ccc2c(c1)C(c1ccccc1)N(C1CCN(Cc3cccc(OC(F)(F)F)c3)CC1)C(=O)N2.COc1ccc2c(c1)C(c1ccccc1)N(C1CCNCC1)C(=O)N2
InChIInChI=1S/C28H28F3N3O3.C20H23N3O2/c1-36-22-10-11-25-24(17-22)26(20-7-3-2-4-8-20)34(27(35)32-25)21-12-14-33(15-13-21)18-19-6-5-9-23(16-19)37-28(29,30)31;1-25-16-7-8-18-17(13-16)19(14-5-3-2-4-6-14)23(20(24)22-18)15-9-11-21-12-10-15/h2-11,16-17,21,26H,12-15,18H2,1H3,(H,32,35);2-8,13,15,19,21H,9-12H2,1H3,(H,22,24)
InChIKeyOHATVSKMUFPEQR-UHFFFAOYSA-N
XLogP9.58
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

4-Phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 10188853
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
Afacifenacin
CID 42647276
3-[1-[(3-Methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
CID 11553689
3-[1-[(3-Ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
CID 45263322
1-[2-[1'-(2,2-Dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 72736733
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate
CID 155514904
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 155525503
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate
CID 155532485
Tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate
CID 155545895
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate
CID 155549426
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate
CID 155555484

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 159991824) is 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is COc1ccc2c(c1)C(c1ccccc1)N(C1CCN(Cc3cccc(OC(F)(F)F)c3)CC1)C(=O)N2.COc1ccc2c(c1)C(c1ccccc1)N(C1CCNCC1)C(=O)N2.
What is the InChIKey of 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is OHATVSKMUFPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3.C20H23N3O2/c1-36-22-10-11-25-24(17-22)26(20-7-3-2-4-8-20)34(27(35)32-25)21-12-14-33(15-13-21)18-19-6-5-9-23(16-19)37-28(29,30)31;1-25-16-7-8-18-17(13-16)19(14-5-3-2-4-6-14)23(20(24)22-18)15-9-11-21-12-10-15/h2-11,16-17,21,26H,12-15,18H2,1H3,(H,32,35);2-8,13,15,19,21H,9-12H2,1H3,(H,22,24).
What are the key properties of 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 848.97 g/mol, XLogP of 9.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 159991824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).