N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate

C129H140N12O15 — CID 158455478

About N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate

N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate (PubChem CID 158455478) has the molecular formula C129H140N12O15 and a molecular weight of 2098.61 g/mol. Its IUPAC name is N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate
• PubChem CID: 158455478
• Molecular Formula: C129H140N12O15
• Molecular Weight: 2098.61 g/mol
• Exact Mass: 2097.06
• IUPAC Name: N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate
• SMILES: C=C(OC)c1ccc(CN(Cc2ccc(C(=O)OC)cc2)[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1.C=C(OC)c1ccc(CN[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1.C=C(OC)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c(C)c1.C=C(OC)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c(OC)c1
• InChI: InChI=1S/C39H41N3O5.C30H33N3O4.2C30H33N3O3/c1-25-20-38(36-22-34(18-19-37(36)42(25)28(4)44)33-8-7-9-35(21-33)40-27(3)43)41(23-29-10-14-31(15-11-29)26(2)46-5)24-30-12-16-32(17-13-30)39(45)47-6;1-18-14-28(32-27-12-10-22(19(2)36-5)17-30(27)37-6)26-16-24(11-13-29(26)33(18)21(4)35)23-8-7-9-25(15-23)31-20(3)34;1-18-14-23(20(3)36-6)10-12-28(18)32-29-15-19(2)33(22(5)35)30-13-11-25(17-27(29)30)24-8-7-9-26(16-24)31-21(4)34;1-19-15-29(31-18-23-9-11-24(12-10-23)20(2)36-5)28-17-26(13-14-30(28)33(19)22(4)35)25-7-6-8-27(16-25)32-21(3)34/h7-19,21-22,25,38H,2,20,23-24H2,1,3-6H3,(H,40,43);7-13,15-18,28,32H,2,14H2,1,3-6H3,(H,31,34);7-14,16-17,19,29,32H,3,15H2,1-2,4-6H3,(H,31,34);6-14,16-17,19,29,31H,2,15,18H2,1,3-5H3,(H,32,34)/t25-,38+;18-,28+;2*19-,29+/m0000/s1
• InChIKey: HENCAHXYJSOPQX-YOFSSIBFSA-N
• XLogP: 26.28
• TPSA: 309.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.61
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate?

The IUPAC name of N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate (CID 158455478) is N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate.

What is the SMILES notation for N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate?

The canonical SMILES for N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate is C=C(OC)c1ccc(CN(Cc2ccc(C(=O)OC)cc2)[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1.C=C(OC)c1ccc(CN[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1.C=C(OC)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c(C)c1.C=C(OC)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c(OC)c1.

What is the InChIKey of N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate?

The InChIKey is HENCAHXYJSOPQX-YOFSSIBFSA-N. The full InChI is InChI=1S/C39H41N3O5.C30H33N3O4.2C30H33N3O3/c1-25-20-38(36-22-34(18-19-37(36)42(25)28(4)44)33-8-7-9-35(21-33)40-27(3)43)41(23-29-10-14-31(15-11-29)26(2)46-5)24-30-12-16-32(17-13-30)39(45)47-6;1-18-14-28(32-27-12-10-22(19(2)36-5)17-30(27)37-6)26-16-24(11-13-29(26)33(18)21(4)35)23-8-7-9-25(15-23)31-20(3)34;1-18-14-23(20(3)36-6)10-12-28(18)32-29-15-19(2)33(22(5)35)30-13-11-25(17-27(29)30)24-8-7-9-26(16-24)31-21(4)34;1-19-15-29(31-18-23-9-11-24(12-10-23)20(2)36-5)28-17-26(13-14-30(28)33(19)22(4)35)25-7-6-8-27(16-25)32-21(3)34/h7-19,21-22,25,38H,2,20,23-24H2,1,3-6H3,(H,40,43);7-13,15-18,28,32H,2,14H2,1,3-6H3,(H,31,34);7-14,16-17,19,29,32H,3,15H2,1-2,4-6H3,(H,31,34);6-14,16-17,19,29,31H,2,15,18H2,1,3-5H3,(H,32,34)/t25-,38+;18-,28+;2*19-,29+/m0000/s1.

What are the key properties of N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate?

N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate has a molecular weight of 2098.61 g/mol, XLogP of 26.28, 30 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4R)-1-acetyl-4-[4-(1-methoxyethenyl)-2-methylanilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[[4-(1-methoxyethenyl)phenyl]methylamino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[2-methoxy-4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 158455478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).