[6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate

C27H37N3O7 — CID 87899499

IUPAC[6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1OCCC1CCN(OC(C)(C)C)C(=C=O)C1
InChIInChI=1S/C27H37N3O7/c1-26(2,3)25(33)36-17-29-16-28-21-14-23(22(34-7)13-20(21)24(29)32)35-11-9-18-8-10-30(19(12-18)15-31)37-27(4,5)6/h13-14,16,18H,8-12,17H2,1-7H3
InChIKeyYTDYZQKROKWKFQ-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.88
Rot. Bonds8

About [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate

[6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 87899499) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID87899499
Molecular FormulaC27H37N3O7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Name[6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1OCCC1CCN(OC(C)(C)C)C(=C=O)C1
InChIInChI=1S/C27H37N3O7/c1-26(2,3)25(33)36-17-29-16-28-21-14-23(22(34-7)13-20(21)24(29)32)35-11-9-18-8-10-30(19(12-18)15-31)37-27(4,5)6/h13-14,16,18H,8-12,17H2,1-7H3
InChIKeyYTDYZQKROKWKFQ-UHFFFAOYSA-N
XLogP3.88
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one
CID 135409305
6,7-Dimethoxy-3H-quinazolin-4-one
CID 135495016
7-Benzyloxy-6-methoxy-3H-quinazolin-4-one
CID 135404718
7-Methoxy-6-(3-morpholin-4-yl-propoxy)-3H-quinazolin-4-one
CID 135399673
2-[(6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]ethyl acetate
CID 9845039
6,7-Dimethoxy-3-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-one
CID 118722443
6,7-Dimethoxy-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]quinazolin-4-one
CID 118722446
3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6,7-dimethoxyquinazolin-4-one
CID 141531421
3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6,7-dimethoxyquinazolin-4-one
CID 141531423
methyl 4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate
CID 16082647
3-[[4-[(4-Fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyquinazolin-4-one
CID 118722448
3-[[4-[(3-Fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyquinazolin-4-one
CID 118722449

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate (CID 87899499) is [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate is COc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1OCCC1CCN(OC(C)(C)C)C(=C=O)C1.
What is the InChIKey of [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YTDYZQKROKWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-26(2,3)25(33)36-17-29-16-28-21-14-23(22(34-7)13-20(21)24(29)32)35-11-9-18-8-10-30(19(12-18)15-31)37-27(4,5)6/h13-14,16,18H,8-12,17H2,1-7H3.
What are the key properties of [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
[6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 515.61 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-7-[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]ethoxy]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 87899499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).