propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate

C27H31F6N7O2 — CID 59830536

About propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59830536) has the molecular formula C27H31F6N7O2 and a molecular weight of 599.58 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 59830536
• Molecular Formula: C27H31F6N7O2
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.24
• IUPAC Name: propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: Cc1ccc2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCN)n1)C[C@@H](C)N2C(=O)OC(C)C
• InChI: InChI=1S/C27H31F6N7O2/c1-15(2)42-25(41)40-17(4)10-23(21-9-16(3)5-6-22(21)40)38(24-35-37-39(36-24)8-7-34)14-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h5-6,9,11-13,15,17,23H,7-8,10,14,34H2,1-4H3/t17-,23+/m1/s1
• InChIKey: QVKPPGDFKCMKOI-HXOBKFHXSA-N
• XLogP: 5.87
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59830536) is propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is Cc1ccc2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCN)n1)C[C@@H](C)N2C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is QVKPPGDFKCMKOI-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H31F6N7O2/c1-15(2)42-25(41)40-17(4)10-23(21-9-16(3)5-6-22(21)40)38(24-35-37-39(36-24)8-7-34)14-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h5-6,9,11-13,15,17,23H,7-8,10,14,34H2,1-4H3/t17-,23+/m1/s1.

What are the key properties of propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?

propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 599.58 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59830536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).