tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate

C34H42ClFN6O3 — CID 59880959

IUPACtert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate
SMILESCc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C34H42ClFN6O3/c1-22-17-39(21-38-22)18-23-6-5-11-41(19-23)32(43)29-20-40(12-13-42(29)33(44)45-34(2,3)4)31-28-10-9-26(35)14-24(28)7-8-25-15-27(36)16-37-30(25)31/h9-10,14-17,21,23,29,31H,5-8,11-13,18-20H2,1-4H3/t23-,29+,31-/m0/s1
InChIKeyWQHSIAXUOJNUFB-CZXVKTRTSA-N
MW637.20 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate

tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate (PubChem CID 59880959) has the molecular formula C34H42ClFN6O3 and a molecular weight of 637.20 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate
PubChem CID59880959
Molecular FormulaC34H42ClFN6O3
Molecular Weight637.20 g/mol
Exact Mass636.30
IUPAC Nametert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate
SMILESCc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C34H42ClFN6O3/c1-22-17-39(21-38-22)18-23-6-5-11-41(19-23)32(43)29-20-40(12-13-42(29)33(44)45-34(2,3)4)31-28-10-9-26(35)14-24(28)7-8-25-15-27(36)16-37-30(25)31/h9-10,14-17,21,23,29,31H,5-8,11-13,18-20H2,1-4H3/t23-,29+,31-/m0/s1
InChIKeyWQHSIAXUOJNUFB-CZXVKTRTSA-N
XLogP5.43
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.20
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate with MolForge

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Related Compounds

(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]-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 9809959
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)piperazine-1,2-dicarboxamide
CID 44406950
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-[2-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
CID 44407106
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-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
CID 44407107
tert-butyl 4-[(2S,4R,11S)-15-chloro-2-(3-methylimidazole-4-carbonyl)-9-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]piperazine-1-carboxylate
CID 76325137
tert-butyl 4-[(2R,4S,11S)-15-chloro-2-(3-methylimidazole-4-carbonyl)-9-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]piperazine-1-carboxylate
CID 76325138
tert-butyl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carbonyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122650
[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
CID 10573470
5-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-chloro-8-(2-fluorophenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-1,2-dihydro-3H-pyrido[2,3-e][1,4]diazepin-3-one
CID 147801785
US11098063, Example 4
CID 162678174
[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone
CID 118728499
US11098063, Example 5
CID 162678176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate (CID 59880959) is tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate is Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate?
The InChIKey is WQHSIAXUOJNUFB-CZXVKTRTSA-N. The full InChI is InChI=1S/C34H42ClFN6O3/c1-22-17-39(21-38-22)18-23-6-5-11-41(19-23)32(43)29-20-40(12-13-42(29)33(44)45-34(2,3)4)31-28-10-9-26(35)14-24(28)7-8-25-15-27(36)16-37-30(25)31/h9-10,14-17,21,23,29,31H,5-8,11-13,18-20H2,1-4H3/t23-,29+,31-/m0/s1.
What are the key properties of tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate?
tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate has a molecular weight of 637.20 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-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]piperazine-1-carboxylate is sourced from PubChem (CID 59880959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).