6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C30H37N3O6 — CID 75550157

IUPAC6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(Cc3ccc(C)cc3)C2CC1OC
InChIInChI=1S/C30H37N3O6/c1-20-4-6-21(7-5-20)18-32-25-17-27(38-3)26(37-2)16-24(25)29(35)33(30(32)36)19-22-8-10-23(11-9-22)28(34)31-12-14-39-15-13-31/h4-11,24-27H,12-19H2,1-3H3
InChIKeyXTQSPZABFYXCKK-UHFFFAOYSA-N
MW535.64 g/mol
LogP3.24
Rot. Bonds7

About 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 75550157) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID75550157
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(Cc3ccc(C)cc3)C2CC1OC
InChIInChI=1S/C30H37N3O6/c1-20-4-6-21(7-5-20)18-32-25-17-27(38-3)26(37-2)16-24(25)29(35)33(30(32)36)19-22-8-10-23(11-9-22)28(34)31-12-14-39-15-13-31/h4-11,24-27H,12-19H2,1-3H3
InChIKeyXTQSPZABFYXCKK-UHFFFAOYSA-N
XLogP3.24
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

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Related Compounds

1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550310
1-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550277
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550020
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 75550336
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide
CID 127243735
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996
1-benzyl-5-phenyl-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 55733051
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
4-methyl-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one
CID 20942980
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35323592
1-[(4-methylphenyl)methyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 6458645

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 75550157) is 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is COC1CC2C(=O)N(Cc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(Cc3ccc(C)cc3)C2CC1OC.
What is the InChIKey of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is XTQSPZABFYXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-20-4-6-21(7-5-20)18-32-25-17-27(38-3)26(37-2)16-24(25)29(35)33(30(32)36)19-22-8-10-23(11-9-22)28(34)31-12-14-39-15-13-31/h4-11,24-27H,12-19H2,1-3H3.
What are the key properties of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 535.64 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 75550157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).