methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate

C26H30ClN3O4 — CID 142252124

IUPACmethyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate
SMILESCOC(=O)/C1=C/Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C26H30ClN3O4/c1-26(2,3)34-25(32)30-14-12-29(13-15-30)23-19-10-8-18(27)16-21(19)20(24(31)33-4)9-7-17-6-5-11-28-22(17)23/h5-6,8-11,16,23H,7,12-15H2,1-4H3/b20-9+
InChIKeyAOJKOISCKURYDI-AWQFTUOYSA-N
MW484.00 g/mol
LogP4.49
Rot. Bonds2

About methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate

methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate (PubChem CID 142252124) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate.

Molecular Properties

Compound Namemethyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate
PubChem CID142252124
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Namemethyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate
SMILESCOC(=O)/C1=C/Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C26H30ClN3O4/c1-26(2,3)34-25(32)30-14-12-29(13-15-30)23-19-10-8-18(27)16-21(19)20(24(31)33-4)9-7-17-6-5-11-28-22(17)23/h5-6,8-11,16,23H,7,12-15H2,1-4H3/b20-9+
InChIKeyAOJKOISCKURYDI-AWQFTUOYSA-N
XLogP4.49
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 59677121
tert-butyl 4-[1-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 71033303
tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 10697405
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
tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122588
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-[2,2,2-trifluoro-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 59122668
tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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 59677233
[4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid
CID 160577154
(2R)-4-[(2S)-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-carboxylic acid
CID 18712876
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate?
The IUPAC name of methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate (CID 142252124) is methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate.
What is the SMILES notation for methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate?
The canonical SMILES for methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate is COC(=O)/C1=C/Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate?
The InChIKey is AOJKOISCKURYDI-AWQFTUOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-26(2,3)34-25(32)30-14-12-29(13-15-30)23-19-10-8-18(27)16-21(19)20(24(31)33-4)9-7-17-6-5-11-28-22(17)23/h5-6,8-11,16,23H,7,12-15H2,1-4H3/b20-9+.
What are the key properties of methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate?
methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate has a molecular weight of 484.00 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate is sourced from PubChem (CID 142252124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).