(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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide

C33H41BrClN7O2 — CID 59884722

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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide
SMILESCN(CCCn1ccnc1)C(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C33H41BrClN7O2/c1-39(13-5-14-40-15-12-36-22-40)32(43)29-21-41(16-17-42(29)33(44)38-27-6-3-2-4-7-27)31-28-11-10-26(35)19-23(28)8-9-24-18-25(34)20-37-30(24)31/h10-12,15,18-20,22,27,29,31H,2-9,13-14,16-17,21H2,1H3,(H,38,44)/t29-,31?/m1/s1
InChIKeyAFILOORGQYBXOZ-FDOABKJOSA-N
MW683.10 g/mol
LogP5.46
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide

(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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide (PubChem CID 59884722) has the molecular formula C33H41BrClN7O2 and a molecular weight of 683.10 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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide.

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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide
PubChem CID59884722
Molecular FormulaC33H41BrClN7O2
Molecular Weight683.10 g/mol
Exact Mass681.22
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide
SMILESCN(CCCn1ccnc1)C(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C33H41BrClN7O2/c1-39(13-5-14-40-15-12-36-22-40)32(43)29-21-41(16-17-42(29)33(44)38-27-6-3-2-4-7-27)31-28-11-10-26(35)19-23(28)8-9-24-18-25(34)20-37-30(24)31/h10-12,15,18-20,22,27,29,31H,2-9,13-14,16-17,21H2,1H3,(H,38,44)/t29-,31?/m1/s1
InChIKeyAFILOORGQYBXOZ-FDOABKJOSA-N
XLogP5.46
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.10
LogP ≤ 55.46
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide with MolForge

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Related Compounds

(2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N-propan-2-ylpiperazine-1,2-dicarboxamide
CID 59884934
(2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide
CID 59884606
tert-butyl (2R)-2-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(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 59884805
(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
(2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-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]piperazine-1-carboxamide
CID 59884882
(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 10122276
(2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide
CID 10462340
sodium;(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-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;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-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 162240675
(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]-N-(2-imidazol-1-ylethyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 59884579
(2R)-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)-N,1-dimethylpiperazine-2-carboxamide
CID 59884773
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-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
CID 59042581
[(2R)-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]piperazin-2-yl]-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-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]-2-[(3S)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 158958776

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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide?
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide (CID 59884722) 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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide.
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide?
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide is CN(CCCn1ccnc1)C(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1.
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide?
The InChIKey is AFILOORGQYBXOZ-FDOABKJOSA-N. The full InChI is InChI=1S/C33H41BrClN7O2/c1-39(13-5-14-40-15-12-36-22-40)32(43)29-21-41(16-17-42(29)33(44)38-27-6-3-2-4-7-27)31-28-11-10-26(35)19-23(28)8-9-24-18-25(34)20-37-30(24)31/h10-12,15,18-20,22,27,29,31H,2-9,13-14,16-17,21H2,1H3,(H,38,44)/t29-,31?/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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide?
(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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide has a molecular weight of 683.10 g/mol, XLogP of 5.46, 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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 59884722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).