methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate

C27H28Br2N4O6 — CID 10211817

IUPACmethyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)CN(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C(=O)N2
InChIInChI=1S/C27H28Br2N4O6/c1-38-23(34)13-39-17-2-3-22-15(8-17)12-33(27(37)31-22)16-4-6-32(7-5-16)26(36)19-11-18(19)25(35)14-9-20(28)24(30)21(29)10-14/h2-3,8-10,16,18-19H,4-7,11-13,30H2,1H3,(H,31,37)
InChIKeyPOOJFXSMPZMEBU-UHFFFAOYSA-N
MW664.35 g/mol
LogP4.20
Rot. Bonds7

About methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate

methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate (PubChem CID 10211817) has the molecular formula C27H28Br2N4O6 and a molecular weight of 664.35 g/mol. Its IUPAC name is methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate
PubChem CID10211817
Molecular FormulaC27H28Br2N4O6
Molecular Weight664.35 g/mol
Exact Mass662.04
IUPAC Namemethyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)CN(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C(=O)N2
InChIInChI=1S/C27H28Br2N4O6/c1-38-23(34)13-39-17-2-3-22-15(8-17)12-33(27(37)31-22)16-4-6-32(7-5-16)26(36)19-11-18(19)25(35)14-9-20(28)24(30)21(29)10-14/h2-3,8-10,16,18-19H,4-7,11-13,30H2,1H3,(H,31,37)
InChIKeyPOOJFXSMPZMEBU-UHFFFAOYSA-N
XLogP4.20
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate with MolForge

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Related Compounds

3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one
CID 69310815
3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one
CID 69310816
methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate
CID 69310782
3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide
CID 69308540
methyl 2-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,4-dihydroquinazolin-7-yl]oxy]acetate
CID 59767846
N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-(4-hydroxyphenoxy)acetamide
CID 20871682
3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 21109789
3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one
CID 69306624
tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 20871649
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11556813
2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 10440378
(1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 10190542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate (CID 10211817) is methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate is COC(=O)COc1ccc2c(c1)CN(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C(=O)N2.
What is the InChIKey of methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate?
The InChIKey is POOJFXSMPZMEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br2N4O6/c1-38-23(34)13-39-17-2-3-22-15(8-17)12-33(27(37)31-22)16-4-6-32(7-5-16)26(36)19-11-18(19)25(35)14-9-20(28)24(30)21(29)10-14/h2-3,8-10,16,18-19H,4-7,11-13,30H2,1H3,(H,31,37).
What are the key properties of methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate?
methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate has a molecular weight of 664.35 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate is sourced from PubChem (CID 10211817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).