tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate

C35H43ClFN7O3 — CID 166354079

IUPACtert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1cn(-c2ccccc2CCC(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)nn1
InChIInChI=1S/C35H43ClFN7O3/c1-22-17-42(34(46)47-35(3,4)5)18-23(2)43(22)19-25-20-44(39-38-25)29-10-8-7-9-24(29)11-14-31(45)41-16-15-30-27(21-41)26-12-13-28(36)32(37)33(26)40(30)6/h7-10,12-13,20,22-23H,11,14-19,21H2,1-6H3/t22-,23+
InChIKeyOOCQWVFRPCIMRE-ZRZAMGCNSA-N
MW664.23 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 166354079) has the molecular formula C35H43ClFN7O3 and a molecular weight of 664.23 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID166354079
Molecular FormulaC35H43ClFN7O3
Molecular Weight664.23 g/mol
Exact Mass663.31
IUPAC Nametert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1cn(-c2ccccc2CCC(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)nn1
InChIInChI=1S/C35H43ClFN7O3/c1-22-17-42(34(46)47-35(3,4)5)18-23(2)43(22)19-25-20-44(39-38-25)29-10-8-7-9-24(29)11-14-31(45)41-16-15-30-27(21-41)26-12-13-28(36)32(37)33(26)40(30)6/h7-10,12-13,20,22-23H,11,14-19,21H2,1-6H3/t22-,23+
InChIKeyOOCQWVFRPCIMRE-ZRZAMGCNSA-N
XLogP5.90
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.23
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 167849295
1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
CID 139387815
3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 166346860
tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene
CID 177230406
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118367517
tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166347328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate (CID 166354079) is tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1cn(-c2ccccc2CCC(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)nn1.
What is the InChIKey of tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is OOCQWVFRPCIMRE-ZRZAMGCNSA-N. The full InChI is InChI=1S/C35H43ClFN7O3/c1-22-17-42(34(46)47-35(3,4)5)18-23(2)43(22)19-25-20-44(39-38-25)29-10-8-7-9-24(29)11-14-31(45)41-16-15-30-27(21-41)26-12-13-28(36)32(37)33(26)40(30)6/h7-10,12-13,20,22-23H,11,14-19,21H2,1-6H3/t22-,23+.
What are the key properties of tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 664.23 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166354079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).