(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide

C29H34BrClN6O2 — CID 59884867

IUPAC(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
SMILESCCCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCn1cnc(C)c1
InChIInChI=1S/C29H34BrClN6O2/c1-3-4-26(38)37-12-11-36(17-25(37)29(39)32-9-10-35-16-19(2)34-18-35)28-24-8-7-23(31)14-20(24)5-6-21-13-22(30)15-33-27(21)28/h7-8,13-16,18,25,28H,3-6,9-12,17H2,1-2H3,(H,32,39)/t25-,28?/m1/s1
InChIKeyGWNZRQLHUMSLOD-RXVAYIKUSA-N
MW613.99 g/mol
LogP4.32
Rot. Bonds7

About (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide (PubChem CID 59884867) has the molecular formula C29H34BrClN6O2 and a molecular weight of 613.99 g/mol. Its IUPAC name is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
PubChem CID59884867
Molecular FormulaC29H34BrClN6O2
Molecular Weight613.99 g/mol
Exact Mass612.16
IUPAC Name(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
SMILESCCCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCn1cnc(C)c1
InChIInChI=1S/C29H34BrClN6O2/c1-3-4-26(38)37-12-11-36(17-25(37)29(39)32-9-10-35-16-19(2)34-18-35)28-24-8-7-23(31)14-20(24)5-6-21-13-22(30)15-33-27(21)28/h7-8,13-16,18,25,28H,3-6,9-12,17H2,1-2H3,(H,32,39)/t25-,28?/m1/s1
InChIKeyGWNZRQLHUMSLOD-RXVAYIKUSA-N
XLogP4.32
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.99
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
CID 59884689
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
CID 59884759
[1-[3-[[(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate
CID 59884602
(1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate
CID 18722379
1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 10283786
propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 142002968
propan-2-yl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 59884942
(2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
CID 59884886
1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 59952580
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide
CID 59906599
tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate
CID 59884870
4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide
CID 10769930

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide (CID 59884867) is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide is CCCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCn1cnc(C)c1.
What is the InChIKey of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?
The InChIKey is GWNZRQLHUMSLOD-RXVAYIKUSA-N. The full InChI is InChI=1S/C29H34BrClN6O2/c1-3-4-26(38)37-12-11-36(17-25(37)29(39)32-9-10-35-16-19(2)34-18-35)28-24-8-7-23(31)14-20(24)5-6-21-13-22(30)15-33-27(21)28/h7-8,13-16,18,25,28H,3-6,9-12,17H2,1-2H3,(H,32,39)/t25-,28?/m1/s1.
What are the key properties of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide has a molecular weight of 613.99 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-butanoyl-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 59884867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).