tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate

C24H29F3N4O3 — CID 131732813

IUPACtert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(C#N)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H29F3N4O3/c1-22(2,3)34-21(33)29-19-9-18-12-30(14-28)13-23(18,10-19)20(32)31-7-6-15-4-5-17(24(25,26)27)8-16(15)11-31/h4-5,8,18-19H,6-7,9-13H2,1-3H3,(H,29,33)/t18-,19+,23-/m0/s1
InChIKeySYNMNSRTJFMZPB-YYDVJCTNSA-N
MW478.52 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate

tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate (PubChem CID 131732813) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate
PubChem CID131732813
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Nametert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(C#N)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H29F3N4O3/c1-22(2,3)34-21(33)29-19-9-18-12-30(14-28)13-23(18,10-19)20(32)31-7-6-15-4-5-17(24(25,26)27)8-16(15)11-31/h4-5,8,18-19H,6-7,9-13H2,1-3H3,(H,29,33)/t18-,19+,23-/m0/s1
InChIKeySYNMNSRTJFMZPB-YYDVJCTNSA-N
XLogP3.68
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 58784552
prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 89386831
[cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate
CID 58629580
(3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 86708901
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 72946380
tert-butyl N-[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]carbamate
CID 142826460
[(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate
CID 160865377
(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile
CID 90077948
[(3R)-3-amino-1-methylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58629646
[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703274
tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate
CID 23533691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate (CID 131732813) is tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(C#N)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate?
The InChIKey is SYNMNSRTJFMZPB-YYDVJCTNSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-22(2,3)34-21(33)29-19-9-18-12-30(14-28)13-23(18,10-19)20(32)31-7-6-15-4-5-17(24(25,26)27)8-16(15)11-31/h4-5,8,18-19H,6-7,9-13H2,1-3H3,(H,29,33)/t18-,19+,23-/m0/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate?
tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate has a molecular weight of 478.52 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate is sourced from PubChem (CID 131732813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).