tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C24H32ClN3O2 — CID 58622185

IUPACtert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CNCc2ccc3cc(Cl)ccc3n2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H32ClN3O2/c1-24(2,3)30-23(29)28-20(13-17-6-4-5-7-22(17)28)15-26-14-19-10-8-16-12-18(25)9-11-21(16)27-19/h8-12,17,20,22,26H,4-7,13-15H2,1-3H3/t17-,20-,22-/m0/s1
InChIKeyICFGQINTNJSZRI-XJABCFGWSA-N
MW429.99 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 58622185) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID58622185
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Nametert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CNCc2ccc3cc(Cl)ccc3n2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H32ClN3O2/c1-24(2,3)30-23(29)28-20(13-17-6-4-5-7-22(17)28)15-26-14-19-10-8-16-12-18(25)9-11-21(16)27-19/h8-12,17,20,22,26H,4-7,13-15H2,1-3H3/t17-,20-,22-/m0/s1
InChIKeyICFGQINTNJSZRI-XJABCFGWSA-N
XLogP5.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 173498978
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 71631733
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde
CID 160563487
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 58622185) is tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CNCc2ccc3cc(Cl)ccc3n2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is ICFGQINTNJSZRI-XJABCFGWSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-24(2,3)30-23(29)28-20(13-17-6-4-5-7-22(17)28)15-26-14-19-10-8-16-12-18(25)9-11-21(16)27-19/h8-12,17,20,22,26H,4-7,13-15H2,1-3H3/t17-,20-,22-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 429.99 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 58622185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).