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

C28H32ClN5O2 — CID 59677233

IUPACtert-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
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C28H32ClN5O2/c1-19-30-10-11-34(19)18-21-16-20-17-22(29)7-8-24(20)26(25-23(21)6-5-9-31-25)32-12-14-33(15-13-32)27(35)36-28(2,3)4/h5-11,16-17,26H,12-15,18H2,1-4H3
InChIKeyMDCBFANSBIYRDE-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.44
Rot. Bonds3

About 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

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 (PubChem CID 59677233) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59677233
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC Nametert-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
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C28H32ClN5O2/c1-19-30-10-11-34(19)18-21-16-20-17-22(29)7-8-24(20)26(25-23(21)6-5-9-31-25)32-12-14-33(15-13-32)27(35)36-28(2,3)4/h5-11,16-17,26H,12-15,18H2,1-4H3
InChIKeyMDCBFANSBIYRDE-UHFFFAOYSA-N
XLogP5.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 159692981
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]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 10230972
tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate
CID 71121367
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
4-[13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride
CID 160844515
1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 11569691
tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 71197742
tert-butyl 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 142252057
tert-butyl 4-(13-chloro-9-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;5-methyl-1H-imidazole
CID 142252163
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
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
N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 89363150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nccn1CC1=Cc2cc(Cl)ccc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.
What is the InChIKey of 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?
The InChIKey is MDCBFANSBIYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-19-30-10-11-34(19)18-21-16-20-17-22(29)7-8-24(20)26(25-23(21)6-5-9-31-25)32-12-14-33(15-13-32)27(35)36-28(2,3)4/h5-11,16-17,26H,12-15,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 506.05 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59677233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).