methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate

C26H26Br2N4O5 — CID 69310782

IUPACmethyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)N(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C2
InChIInChI=1S/C26H26Br2N4O5/c1-37-25(35)13-2-3-14-12-32(26(36)30-21(14)10-13)16-4-6-31(7-5-16)24(34)18-11-17(18)23(33)15-8-19(27)22(29)20(28)9-15/h2-3,8-10,16-18H,4-7,11-12,29H2,1H3,(H,30,36)
InChIKeyAHQLFJSWPVNGRT-UHFFFAOYSA-N
MW634.33 g/mol
LogP4.44
Rot. Bonds5

About methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate

methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate (PubChem CID 69310782) has the molecular formula C26H26Br2N4O5 and a molecular weight of 634.33 g/mol. Its IUPAC name is methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate
PubChem CID69310782
Molecular FormulaC26H26Br2N4O5
Molecular Weight634.33 g/mol
Exact Mass632.03
IUPAC Namemethyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)N(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C2
InChIInChI=1S/C26H26Br2N4O5/c1-37-25(35)13-2-3-14-12-32(26(36)30-21(14)10-13)16-4-6-31(7-5-16)24(34)18-11-17(18)23(33)15-8-19(27)22(29)20(28)9-15/h2-3,8-10,16-18H,4-7,11-12,29H2,1H3,(H,30,36)
InChIKeyAHQLFJSWPVNGRT-UHFFFAOYSA-N
XLogP4.44
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[[3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazolin-6-yl]oxy]acetate
CID 10211817
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
2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,4-dihydroquinazoline-7-carboxamide
CID 58885003
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
methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate
CID 10056206
methyl 4-oxo-5,10-dihydropyrazolo[5,1-c][1,4]benzodiazepine-7-carboxylate
CID 118482054
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
methyl 2-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,4-dihydroquinazolin-7-yl]oxy]acetate
CID 59767846
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate?
The IUPAC name of methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate (CID 69310782) is methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)N(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C2.
What is the InChIKey of methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate?
The InChIKey is AHQLFJSWPVNGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N4O5/c1-37-25(35)13-2-3-14-12-32(26(36)30-21(14)10-13)16-4-6-31(7-5-16)24(34)18-11-17(18)23(33)15-8-19(27)22(29)20(28)9-15/h2-3,8-10,16-18H,4-7,11-12,29H2,1H3,(H,30,36).
What are the key properties of methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate?
methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate has a molecular weight of 634.33 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate is sourced from PubChem (CID 69310782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).