tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane

C39H67ClN4O2 — CID 142251817

IUPACtert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane
SMILESCC.CC.CC.CC.CN(/C=C\N)CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C2C1=CC=CN2C
InChIInChI=1S/C31H43ClN4O2.4C2H6/c1-31(2,3)38-30(37)36-17-12-22(13-18-36)28-26-11-10-25(32)21-24(26)20-23(8-6-15-34(4)19-14-33)27-9-7-16-35(5)29(27)28;4*1-2/h7,9-11,14,16,19-22,28-29H,6,8,12-13,15,17-18,33H2,1-5H3;4*1-2H3/b19-14-;;;;
InChIKeyAPWDTRKJIYDWEE-DAFSEJQISA-N
MW659.44 g/mol
LogP10.47
Rot. Bonds6

About tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane

tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane (PubChem CID 142251817) has the molecular formula C39H67ClN4O2 and a molecular weight of 659.44 g/mol. Its IUPAC name is tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane
PubChem CID142251817
Molecular FormulaC39H67ClN4O2
Molecular Weight659.44 g/mol
Exact Mass658.50
IUPAC Nametert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane
SMILESCC.CC.CC.CC.CN(/C=C\N)CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C2C1=CC=CN2C
InChIInChI=1S/C31H43ClN4O2.4C2H6/c1-31(2,3)38-30(37)36-17-12-22(13-18-36)28-26-11-10-25(32)21-24(26)20-23(8-6-15-34(4)19-14-33)27-9-7-16-35(5)29(27)28;4*1-2/h7,9-11,14,16,19-22,28-29H,6,8,12-13,15,17-18,33H2,1-5H3;4*1-2H3/b19-14-;;;;
InChIKeyAPWDTRKJIYDWEE-DAFSEJQISA-N
XLogP10.47
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.44
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate
CID 142251818
tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
CID 142119202
tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 71121366
tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59927622
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-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-(2-hydroxyethyl)-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-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
CID 157307251
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
CID 142155307
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
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-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane (CID 142251817) is tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane is CC.CC.CC.CC.CN(/C=C\N)CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C2C1=CC=CN2C.
What is the InChIKey of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane?
The InChIKey is APWDTRKJIYDWEE-DAFSEJQISA-N. The full InChI is InChI=1S/C31H43ClN4O2.4C2H6/c1-31(2,3)38-30(37)36-17-12-22(13-18-36)28-26-11-10-25(32)21-24(26)20-23(8-6-15-34(4)19-14-33)27-9-7-16-35(5)29(27)28;4*1-2/h7,9-11,14,16,19-22,28-29H,6,8,12-13,15,17-18,33H2,1-5H3;4*1-2H3/b19-14-;;;;.
What are the key properties of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane has a molecular weight of 659.44 g/mol, XLogP of 10.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142251817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).