tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate

C30H36ClN5O3 — CID 142252067

IUPACtert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CCN(C2c3ccc(Cl)cc3C(C(O)c3cncn3C)=Cc3cccnc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36ClN5O3/c1-19-10-12-35(13-14-36(19)29(38)39-30(2,3)4)27-22-9-8-21(31)16-23(22)24(15-20-7-6-11-33-26(20)27)28(37)25-17-32-18-34(25)5/h6-9,11,15-19,27-28,37H,10,12-14H2,1-5H3/t19-,27?,28?/m0/s1
InChIKeyGMPFUHPBUKBGAP-SIVPSFGVSA-N
MW550.10 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate

tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate (PubChem CID 142252067) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate
PubChem CID142252067
Molecular FormulaC30H36ClN5O3
Molecular Weight550.10 g/mol
Exact Mass549.25
IUPAC Nametert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CCN(C2c3ccc(Cl)cc3C(C(O)c3cncn3C)=Cc3cccnc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36ClN5O3/c1-19-10-12-35(13-14-36(19)29(38)39-30(2,3)4)27-22-9-8-21(31)16-23(22)24(15-20-7-6-11-33-26(20)27)28(37)25-17-32-18-34(25)5/h6-9,11,15-19,27-28,37H,10,12-14H2,1-5H3/t19-,27?,28?/m0/s1
InChIKeyGMPFUHPBUKBGAP-SIVPSFGVSA-N
XLogP5.48
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanol
CID 59122631
tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropyloxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11444836
tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59677613
bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate);tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 90952763
tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 71043751
(2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142278238
propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate
CID 142277776
propan-2-yl 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 161035139
tert-butyl 4-[(2S)-13-chloro-10-(2,3-dimethylimidazole-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;tert-butyl 4-[(2S)-13-chloro-10-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;dioxomanganese
CID 158281832
tert-butyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 159296800
(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 142880766
(1-methylcyclopropyl) 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 71043780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate (CID 142252067) is tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate is C[C@H]1CCN(C2c3ccc(Cl)cc3C(C(O)c3cncn3C)=Cc3cccnc32)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is GMPFUHPBUKBGAP-SIVPSFGVSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-19-10-12-35(13-14-36(19)29(38)39-30(2,3)4)27-22-9-8-21(31)16-23(22)24(15-20-7-6-11-33-26(20)27)28(37)25-17-32-18-34(25)5/h6-9,11,15-19,27-28,37H,10,12-14H2,1-5H3/t19-,27?,28?/m0/s1.
What are the key properties of tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate?
tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 550.10 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 142252067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).