3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one

C26H23Br2N5O3 — CID 69306624

IUPAC3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESNc1c(Br)cc(C(=O)[C@@H]2C[C@H]2C(=O)N2CCC(n3c(=O)[nH]c4c5ccccc5ncc43)CC2)cc1Br
InChIInChI=1S/C26H23Br2N5O3/c27-18-9-13(10-19(28)22(18)29)24(34)16-11-17(16)25(35)32-7-5-14(6-8-32)33-21-12-30-20-4-2-1-3-15(20)23(21)31-26(33)36/h1-4,9-10,12,14,16-17H,5-8,11,29H2,(H,31,36)/t16-,17-/m1/s1
InChIKeyZTDUKJOAOLTHHK-IAGOWNOFSA-N
MW613.31 g/mol
LogP4.67
Rot. Bonds4

About 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one

3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one (PubChem CID 69306624) has the molecular formula C26H23Br2N5O3 and a molecular weight of 613.31 g/mol. Its IUPAC name is 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one
PubChem CID69306624
Molecular FormulaC26H23Br2N5O3
Molecular Weight613.31 g/mol
Exact Mass611.02
IUPAC Name3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESNc1c(Br)cc(C(=O)[C@@H]2C[C@H]2C(=O)N2CCC(n3c(=O)[nH]c4c5ccccc5ncc43)CC2)cc1Br
InChIInChI=1S/C26H23Br2N5O3/c27-18-9-13(10-19(28)22(18)29)24(34)16-11-17(16)25(35)32-7-5-14(6-8-32)33-21-12-30-20-4-2-1-3-15(20)23(21)31-26(33)36/h1-4,9-10,12,14,16-17H,5-8,11,29H2,(H,31,36)/t16-,17-/m1/s1
InChIKeyZTDUKJOAOLTHHK-IAGOWNOFSA-N
XLogP4.67
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.31
LogP ≤ 54.67
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

N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide
CID 72633193
methyl 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-2-oxo-1,4-dihydroquinazoline-7-carboxylate
CID 69310782
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid
CID 68590753
1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
CID 21109755
[3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
CID 72634433
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
3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide
CID 69308540
(2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 163442882
4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylic acid
CID 68903934
(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
CID 90692543
3-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431925

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one (CID 69306624) is 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one is Nc1c(Br)cc(C(=O)[C@@H]2C[C@H]2C(=O)N2CCC(n3c(=O)[nH]c4c5ccccc5ncc43)CC2)cc1Br.
What is the InChIKey of 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is ZTDUKJOAOLTHHK-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H23Br2N5O3/c27-18-9-13(10-19(28)22(18)29)24(34)16-11-17(16)25(35)32-7-5-14(6-8-32)33-21-12-30-20-4-2-1-3-15(20)23(21)31-26(33)36/h1-4,9-10,12,14,16-17H,5-8,11,29H2,(H,31,36)/t16-,17-/m1/s1.
What are the key properties of 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one?
3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 613.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,2R)-2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-1H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 69306624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).