tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine

C74H86N4O7 — CID 158615178

About tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine

tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine (PubChem CID 158615178) has the molecular formula C74H86N4O7 and a molecular weight of 1143.52 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine
• PubChem CID: 158615178
• Molecular Formula: C74H86N4O7
• Molecular Weight: 1143.52 g/mol
• Exact Mass: 1142.65
• IUPAC Name: tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine
• SMILES: C.C.CC(C)(C)OC(=O)c1ccccc1-c1ccc(CN2CCCc3cc(C(=O)O)ccc32)cc1.C[C@H](N)c1ccccc1.C[C@H](NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C36H38N2O3.C28H29NO4.C8H11N.2CH4/c1-25(27-11-6-5-7-12-27)37-34(39)30-20-21-33-29(23-30)13-10-22-38(33)24-26-16-18-28(19-17-26)31-14-8-9-15-32(31)35(40)41-36(2,3)4;1-28(2,3)33-27(32)24-9-5-4-8-23(24)20-12-10-19(11-13-20)18-29-16-6-7-21-17-22(26(30)31)14-15-25(21)29;1-7(9)8-5-3-2-4-6-8;;/h5-9,11-12,14-21,23,25H,10,13,22,24H2,1-4H3,(H,37,39);4-5,8-15,17H,6-7,16,18H2,1-3H3,(H,30,31);2-7H,9H2,1H3;2*1H4/t25-;;7-;;/m0.0../s1
• InChIKey: HXHMDFXAODIAMU-SSQPUOQESA-N
• XLogP: 16.69
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.52
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine?

The IUPAC name of tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine (CID 158615178) is tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine.

What is the SMILES notation for tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine?

The canonical SMILES for tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine is C.C.CC(C)(C)OC(=O)c1ccccc1-c1ccc(CN2CCCc3cc(C(=O)O)ccc32)cc1.C[C@H](N)c1ccccc1.C[C@H](NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1ccccc1.

What is the InChIKey of tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine?

The InChIKey is HXHMDFXAODIAMU-SSQPUOQESA-N. The full InChI is InChI=1S/C36H38N2O3.C28H29NO4.C8H11N.2CH4/c1-25(27-11-6-5-7-12-27)37-34(39)30-20-21-33-29(23-30)13-10-22-38(33)24-26-16-18-28(19-17-26)31-14-8-9-15-32(31)35(40)41-36(2,3)4;1-28(2,3)33-27(32)24-9-5-4-8-23(24)20-12-10-19(11-13-20)18-29-16-6-7-21-17-22(26(30)31)14-15-25(21)29;1-7(9)8-5-3-2-4-6-8;;/h5-9,11-12,14-21,23,25H,10,13,22,24H2,1-4H3,(H,37,39);4-5,8-15,17H,6-7,16,18H2,1-3H3,(H,30,31);2-7H,9H2,1H3;2*1H4/t25-;;7-;;/m0.0../s1.

What are the key properties of tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine?

tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine has a molecular weight of 1143.52 g/mol, XLogP of 16.69, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 158615178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).