tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide

C151H180F3N19O13 — CID 159770689

About tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide

tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 159770689) has the molecular formula C151H180F3N19O13 and a molecular weight of 2526.21 g/mol. Its IUPAC name is tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
• PubChem CID: 159770689
• Molecular Formula: C151H180F3N19O13
• Molecular Weight: 2526.21 g/mol
• Exact Mass: 2524.40
• IUPAC Name: tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
• SMILES: CC(C)(C)OC(=O)CN1CCc2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2C1.CC(C)(C)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)c(-c2nn[nH]n2)c1.CC(C)(C)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)nc1.CC(C)(C)c1ccc(CCC(=O)Nc2cnccn2)cc1.CCN(CC)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1.Cc1cc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c2ccccc2n1.O=C(CCc1ccc(C(F)(F)F)nc1)Nc1ccc2cccnc2c1
• InChI: InChI=1S/C28H38N2O3.C23H26N2O.C23H32N2O.C22H25N5O3.C20H24N2O3.C18H14F3N3O.C17H21N3O/c1-27(2,3)23-11-7-20(8-12-23)9-14-25(31)29-24-13-10-21-15-16-30(18-22(21)17-24)19-26(32)33-28(4,5)6;1-16-15-21(19-7-5-6-8-20(19)24-16)25-22(26)14-11-17-9-12-18(13-10-17)23(2,3)4;1-6-25(7-2)21-15-13-20(14-16-21)24-22(26)17-10-18-8-11-19(12-9-18)23(3,4)5;1-22(2,3)15-6-4-14(17(12-15)21-24-26-27-25-21)5-9-20(28)23-16-7-8-18-19(13-16)30-11-10-29-18;1-20(2,3)14-4-5-15(21-13-14)7-9-19(23)22-16-6-8-17-18(12-16)25-11-10-24-17;19-18(20,21)16-7-3-12(11-23-16)4-8-17(25)24-14-6-5-13-2-1-9-22-15(13)10-14;1-17(2,3)14-7-4-13(5-8-14)6-9-16(21)20-15-12-18-10-11-19-15/h7-8,10-13,17H,9,14-16,18-19H2,1-6H3,(H,29,31);5-10,12-13,15H,11,14H2,1-4H3,(H,24,25,26);8-9,11-16H,6-7,10,17H2,1-5H3,(H,24,26);4,6-8,12-13H,5,9-11H2,1-3H3,(H,23,28)(H,24,25,26,27);4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,23);1-3,5-7,9-11H,4,8H2,(H,24,25);4-5,7-8,10-12H,6,9H2,1-3H3,(H,19,20,21)
• InChIKey: NGBMVBXLSWNJHJ-UHFFFAOYSA-N
• XLogP: 30.86
• TPSA: 405.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.21
LogP ≤ 5	30.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?

The IUPAC name of tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide (CID 159770689) is tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide.

What is the SMILES notation for tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?

The canonical SMILES for tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide is CC(C)(C)OC(=O)CN1CCc2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2C1.CC(C)(C)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)c(-c2nn[nH]n2)c1.CC(C)(C)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)nc1.CC(C)(C)c1ccc(CCC(=O)Nc2cnccn2)cc1.CCN(CC)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1.Cc1cc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c2ccccc2n1.O=C(CCc1ccc(C(F)(F)F)nc1)Nc1ccc2cccnc2c1.

What is the InChIKey of tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?

The InChIKey is NGBMVBXLSWNJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3.C23H26N2O.C23H32N2O.C22H25N5O3.C20H24N2O3.C18H14F3N3O.C17H21N3O/c1-27(2,3)23-11-7-20(8-12-23)9-14-25(31)29-24-13-10-21-15-16-30(18-22(21)17-24)19-26(32)33-28(4,5)6;1-16-15-21(19-7-5-6-8-20(19)24-16)25-22(26)14-11-17-9-12-18(13-10-17)23(2,3)4;1-6-25(7-2)21-15-13-20(14-16-21)24-22(26)17-10-18-8-11-19(12-9-18)23(3,4)5;1-22(2,3)15-6-4-14(17(12-15)21-24-26-27-25-21)5-9-20(28)23-16-7-8-18-19(13-16)30-11-10-29-18;1-20(2,3)14-4-5-15(21-13-14)7-9-19(23)22-16-6-8-17-18(12-16)25-11-10-24-17;19-18(20,21)16-7-3-12(11-23-16)4-8-17(25)24-14-6-5-13-2-1-9-22-15(13)10-14;1-17(2,3)14-7-4-13(5-8-14)6-9-16(21)20-15-12-18-10-11-19-15/h7-8,10-13,17H,9,14-16,18-19H2,1-6H3,(H,29,31);5-10,12-13,15H,11,14H2,1-4H3,(H,24,25,26);8-9,11-16H,6-7,10,17H2,1-5H3,(H,24,26);4,6-8,12-13H,5,9-11H2,1-3H3,(H,23,28)(H,24,25,26,27);4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,23);1-3,5-7,9-11H,4,8H2,(H,24,25);4-5,7-8,10-12H,6,9H2,1-3H3,(H,19,20,21).

What are the key properties of tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?

tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 2526.21 g/mol, XLogP of 30.86, 34 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[3-(4-tert-butylphenyl)propanoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate;3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]propanamide;3-(4-tert-butylphenyl)-N-(2-methylquinolin-4-yl)propanamide;3-(4-tert-butylphenyl)-N-pyrazin-2-ylpropanamide;3-(5-tert-butyl-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;N-quinolin-7-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 159770689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).