N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C27H28Br2N8O2 — CID 11273798

IUPACN-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nc(Br)c(Br)[nH]2)cc2cn[nH]c12
InChIInChI=1S/C27H28Br2N8O2/c1-15-10-16(11-18-13-30-35-22(15)18)12-21(25-33-23(28)24(29)34-25)32-26(38)36-8-6-19(7-9-36)37-14-17-4-2-3-5-20(17)31-27(37)39/h2-5,10-11,13,19,21H,6-9,12,14H2,1H3,(H,30,35)(H,31,39)(H,32,38)(H,33,34)
InChIKeyYDKIVDJAESNFLM-UHFFFAOYSA-N
MW656.38 g/mol
LogP5.62
Rot. Bonds5

About N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11273798) has the molecular formula C27H28Br2N8O2 and a molecular weight of 656.38 g/mol. Its IUPAC name is N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11273798
Molecular FormulaC27H28Br2N8O2
Molecular Weight656.38 g/mol
Exact Mass654.07
IUPAC NameN-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nc(Br)c(Br)[nH]2)cc2cn[nH]c12
InChIInChI=1S/C27H28Br2N8O2/c1-15-10-16(11-18-13-30-35-22(15)18)12-21(25-33-23(28)24(29)34-25)32-26(38)36-8-6-19(7-9-36)37-14-17-4-2-3-5-20(17)31-27(37)39/h2-5,10-11,13,19,21H,6-9,12,14H2,1H3,(H,30,35)(H,31,39)(H,32,38)(H,33,34)
InChIKeyYDKIVDJAESNFLM-UHFFFAOYSA-N
XLogP5.62
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.38
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11273798) is N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nc(Br)c(Br)[nH]2)cc2cn[nH]c12.
What is the InChIKey of N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is YDKIVDJAESNFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br2N8O2/c1-15-10-16(11-18-13-30-35-22(15)18)12-21(25-33-23(28)24(29)34-25)32-26(38)36-8-6-19(7-9-36)37-14-17-4-2-3-5-20(17)31-27(37)39/h2-5,10-11,13,19,21H,6-9,12,14H2,1H3,(H,30,35)(H,31,39)(H,32,38)(H,33,34).
What are the key properties of N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 656.38 g/mol, XLogP of 5.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dibromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11273798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).