tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate

C33H40F3N3O5 — CID 166115509

IUPACtert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1c2ncccc2-c2c(c3cc(C4CCN(C(=O)OC(C)(C)C)C4)ccc3n2CC(F)(F)F)C1C(C)(C)COC(C)=O
InChIInChI=1S/C33H40F3N3O5/c1-19(40)43-18-32(5,6)26-25-23-15-20(21-12-14-38(16-21)30(41)44-31(2,3)4)10-11-24(23)39(17-33(34,35)36)28(25)22-9-8-13-37-27(22)29(26)42-7/h8-11,13,15,21,26,29H,12,14,16-18H2,1-7H3/t21?,26?,29-/m0/s1
InChIKeyFNGJNYSQTZKLJO-FRIWKEAGSA-N
MW615.69 g/mol
LogP7.36
Rot. Bonds6

About tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate (PubChem CID 166115509) has the molecular formula C33H40F3N3O5 and a molecular weight of 615.69 g/mol. Its IUPAC name is tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate
PubChem CID166115509
Molecular FormulaC33H40F3N3O5
Molecular Weight615.69 g/mol
Exact Mass615.29
IUPAC Nametert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1c2ncccc2-c2c(c3cc(C4CCN(C(=O)OC(C)(C)C)C4)ccc3n2CC(F)(F)F)C1C(C)(C)COC(C)=O
InChIInChI=1S/C33H40F3N3O5/c1-19(40)43-18-32(5,6)26-25-23-15-20(21-12-14-38(16-21)30(41)44-31(2,3)4)10-11-24(23)39(17-33(34,35)36)28(25)22-9-8-13-37-27(22)29(26)42-7/h8-11,13,15,21,26,29H,12,14,16-18H2,1-7H3/t21?,26?,29-/m0/s1
InChIKeyFNGJNYSQTZKLJO-FRIWKEAGSA-N
XLogP7.36
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-Butyl 4-(((1-methyl-6-(trifluoromethyl)-1H-indol-4-yl)methoxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 57546217
methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156736746
(2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156736935
tert-butyl 3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]piperidine-1-carboxylate
CID 166115071
tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166115082
(10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione
CID 166115137
tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 166115189
(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166115348
tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate
CID 166115534
[3-[5-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166115542
tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate
CID 166115590
[3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166115781

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate (CID 166115509) is tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate is CO[C@@H]1c2ncccc2-c2c(c3cc(C4CCN(C(=O)OC(C)(C)C)C4)ccc3n2CC(F)(F)F)C1C(C)(C)COC(C)=O.
What is the InChIKey of tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate?
The InChIKey is FNGJNYSQTZKLJO-FRIWKEAGSA-N. The full InChI is InChI=1S/C33H40F3N3O5/c1-19(40)43-18-32(5,6)26-25-23-15-20(21-12-14-38(16-21)30(41)44-31(2,3)4)10-11-24(23)39(17-33(34,35)36)28(25)22-9-8-13-37-27(22)29(26)42-7/h8-11,13,15,21,26,29H,12,14,16-18H2,1-7H3/t21?,26?,29-/m0/s1.
What are the key properties of tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 615.69 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166115509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).