3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

C114H120N14O12 — CID 161093713

About 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (PubChem CID 161093713) has the molecular formula C114H120N14O12 and a molecular weight of 1878.30 g/mol. Its IUPAC name is 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
• PubChem CID: 161093713
• Molecular Formula: C114H120N14O12
• Molecular Weight: 1878.30 g/mol
• Exact Mass: 1876.92
• IUPAC Name: 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
• SMILES: CN(CCCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.COC(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
• InChI: InChI=1S/C43H50N6O4.C36H36N4O4.C35H34N4O4/c1-47(20-9-21-48-24-26-53-27-25-48)43(52)34-13-7-12-32(28-34)41(50)46-39-17-16-35(49-22-5-2-6-23-49)30-37(39)40-29-33(18-19-44-40)42(51)45-38-15-8-11-31-10-3-4-14-36(31)38;1-44-36(43)27-12-7-11-25(21-27)34(41)39-32-16-15-28(40-19-5-2-6-20-40)23-30(32)33-22-26(17-18-37-33)35(42)38-31-14-8-10-24-9-3-4-13-29(24)31;40-33(24-10-6-11-26(20-24)35(42)43)38-31-15-14-27(39-18-4-1-5-19-39)22-29(31)32-21-25(16-17-36-32)34(41)37-30-13-7-9-23-8-2-3-12-28(23)30/h3-4,7,10,12-14,16-19,28-30,38H,2,5-6,8-9,11,15,20-27H2,1H3,(H,45,51)(H,46,50);3-4,7,9,11-13,15-18,21-23,31H,2,5-6,8,10,14,19-20H2,1H3,(H,38,42)(H,39,41);2-3,6,8,10-12,14-17,20-22,30H,1,4-5,7,9,13,18-19H2,(H,37,41)(H,38,40)(H,42,43)/t38-;31-;30-/m000/s1
• InChIKey: UHMXURXERFELOK-YMACOMTHSA-N
• XLogP: 19.67
• TPSA: 319.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1878.30
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?

The IUPAC name of 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (CID 161093713) is 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?

The canonical SMILES for 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is CN(CCCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.COC(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.

What is the InChIKey of 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?

The InChIKey is UHMXURXERFELOK-YMACOMTHSA-N. The full InChI is InChI=1S/C43H50N6O4.C36H36N4O4.C35H34N4O4/c1-47(20-9-21-48-24-26-53-27-25-48)43(52)34-13-7-12-32(28-34)41(50)46-39-17-16-35(49-22-5-2-6-23-49)30-37(39)40-29-33(18-19-44-40)42(51)45-38-15-8-11-31-10-3-4-14-36(31)38;1-44-36(43)27-12-7-11-25(21-27)34(41)39-32-16-15-28(40-19-5-2-6-20-40)23-30(32)33-22-26(17-18-37-33)35(42)38-31-14-8-10-24-9-3-4-13-29(24)31;40-33(24-10-6-11-26(20-24)35(42)43)38-31-15-14-27(39-18-4-1-5-19-39)22-29(31)32-21-25(16-17-36-32)34(41)37-30-13-7-9-23-8-2-3-12-28(23)30/h3-4,7,10,12-14,16-19,28-30,38H,2,5-6,8-9,11,15,20-27H2,1H3,(H,45,51)(H,46,50);3-4,7,9,11-13,15-18,21-23,31H,2,5-6,8,10,14,19-20H2,1H3,(H,38,42)(H,39,41);2-3,6,8,10-12,14-17,20-22,30H,1,4-5,7,9,13,18-19H2,(H,37,41)(H,38,40)(H,42,43)/t38-;31-;30-/m000/s1.

What are the key properties of 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?

3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 1878.30 g/mol, XLogP of 19.67, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 161093713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).