(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

C30H31BrClN7O — CID 59884579

IUPAC(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
SMILESO=C([C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N(CCn1ccnc1)Cc1cccnc1
InChIInChI=1S/C30H31BrClN7O/c31-24-14-23-4-3-22-15-25(32)5-6-26(22)29(28(23)36-17-24)38-11-9-35-27(19-38)30(40)39(13-12-37-10-8-34-20-37)18-21-2-1-7-33-16-21/h1-2,5-8,10,14-17,20,27,29,35H,3-4,9,11-13,18-19H2/t27-,29+/m1/s1
InChIKeyJLGLUGAGTDQAGG-PXJZQJOASA-N
MW620.98 g/mol
LogP4.28
Rot. Bonds7

About (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

(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 (PubChem CID 59884579) has the molecular formula C30H31BrClN7O and a molecular weight of 620.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59884579
Molecular FormulaC30H31BrClN7O
Molecular Weight620.98 g/mol
Exact Mass619.15
IUPAC Name(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
SMILESO=C([C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N(CCn1ccnc1)Cc1cccnc1
InChIInChI=1S/C30H31BrClN7O/c31-24-14-23-4-3-22-15-25(32)5-6-26(22)29(28(23)36-17-24)38-11-9-35-27(19-38)30(40)39(13-12-37-10-8-34-20-37)18-21-2-1-7-33-16-21/h1-2,5-8,10,14-17,20,27,29,35H,3-4,9,11-13,18-19H2/t27-,29+/m1/s1
InChIKeyJLGLUGAGTDQAGG-PXJZQJOASA-N
XLogP4.28
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)piperazine-2-carboxamide
CID 59884905
(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
(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
(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
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
(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)-N-benzyl-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-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]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 91360679
(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
[(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N(CCn1ccnc1)Cc1cccnc1.
What is the InChIKey of (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?
The InChIKey is JLGLUGAGTDQAGG-PXJZQJOASA-N. The full InChI is InChI=1S/C30H31BrClN7O/c31-24-14-23-4-3-22-15-25(32)5-6-26(22)29(28(23)36-17-24)38-11-9-35-27(19-38)30(40)39(13-12-37-10-8-34-20-37)18-21-2-1-7-33-16-21/h1-2,5-8,10,14-17,20,27,29,35H,3-4,9,11-13,18-19H2/t27-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.98 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59884579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).