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

C30H35F6N7O3 — CID 59830538

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59830538) has the molecular formula C30H35F6N7O3 and a molecular weight of 655.64 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 59830538
• Molecular Formula: C30H35F6N7O3
• Molecular Weight: 655.64 g/mol
• Exact Mass: 655.27
• IUPAC Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)N(C)C)n2)c2cc(C)ccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C30H35F6N7O3/c1-7-22-14-25(23-10-18(4)8-9-24(23)43(22)28(45)46-17(2)3)41(27-37-39-42(38-27)16-26(44)40(5)6)15-19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h8-13,17,22,25H,7,14-16H2,1-6H3/t22-,25+/m1/s1
• InChIKey: OYNPJMXMPKWPGM-RDGATRHJSA-N
• XLogP: 6.39
• TPSA: 96.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59830538) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)N(C)C)n2)c2cc(C)ccc2N1C(=O)OC(C)C.

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

The InChIKey is OYNPJMXMPKWPGM-RDGATRHJSA-N. The full InChI is InChI=1S/C30H35F6N7O3/c1-7-22-14-25(23-10-18(4)8-9-24(23)43(22)28(45)46-17(2)3)41(27-37-39-42(38-27)16-26(44)40(5)6)15-19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h8-13,17,22,25H,7,14-16H2,1-6H3/t22-,25+/m1/s1.

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 655.64 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59830538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).