[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate

C43H56F6N6O8 — CID 161268159

About [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate

[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate (PubChem CID 161268159) has the molecular formula C43H56F6N6O8 and a molecular weight of 898.94 g/mol. Its IUPAC name is [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate
• PubChem CID: 161268159
• Molecular Formula: C43H56F6N6O8
• Molecular Weight: 898.94 g/mol
• Exact Mass: 898.41
• IUPAC Name: [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate
• SMILES: CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](N)C1.CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H32F3N3O5.C19H24F3N3O3/c1-14(2)23(8-6-17(12-23)28-21(32)35-22(3,4)5)20(31)29-9-7-18-15(13-29)10-16(24(25,26)27)11-19(18)30(33)34;1-11(2)18(5-3-14(23)9-18)17(26)24-6-4-15-12(10-24)7-13(19(20,21)22)8-16(15)25(27)28/h10-11,14,17H,6-9,12-13H2,1-5H3,(H,28,32);7-8,11,14H,3-6,9-10,23H2,1-2H3/t17-,23+;14-,18+/m11/s1
• InChIKey: VDLOWWAOVYUVDZ-ADASFIHTSA-N
• XLogP: 8.87
• TPSA: 191.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.94
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate?

The IUPAC name of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate (CID 161268159) is [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate.

What is the SMILES notation for [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate?

The canonical SMILES for [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate is CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](N)C1.CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate?

The InChIKey is VDLOWWAOVYUVDZ-ADASFIHTSA-N. The full InChI is InChI=1S/C24H32F3N3O5.C19H24F3N3O3/c1-14(2)23(8-6-17(12-23)28-21(32)35-22(3,4)5)20(31)29-9-7-18-15(13-29)10-16(24(25,26)27)11-19(18)30(33)34;1-11(2)18(5-3-14(23)9-18)17(26)24-6-4-15-12(10-24)7-13(19(20,21)22)8-16(15)25(27)28/h10-11,14,17H,6-9,12-13H2,1-5H3,(H,28,32);7-8,11,14H,3-6,9-10,23H2,1-2H3/t17-,23+;14-,18+/m11/s1.

What are the key properties of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate?

[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate has a molecular weight of 898.94 g/mol, XLogP of 8.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate is sourced from PubChem (CID 161268159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).