N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C125H138N16O15 — CID 158083748

About N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158083748) has the molecular formula C125H138N16O15 and a molecular weight of 2104.58 g/mol. Its IUPAC name is N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158083748
• Molecular Formula: C125H138N16O15
• Molecular Weight: 2104.58 g/mol
• Exact Mass: 2103.05
• IUPAC Name: N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: C=C(c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1)N(CCCC)CCCC.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3C#N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/2C43H47N5O5.C39H44N6O5/c1-5-7-19-46(20-8-6-2)29(4)37-21-28(3)48(45-37)38-18-17-34(25-36(38)42(51)47-26-33-16-12-11-13-30(33)22-35(47)27-49)44-41(50)43-52-39-23-31-14-9-10-15-32(31)24-40(39)53-43;1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49;1-4-6-18-43(19-7-5-2)39(49)34-20-27(3)45(42-34)35-17-16-31(41-37(47)26-50-36-15-11-10-13-29(36)23-40)22-33(35)38(48)44-24-30-14-9-8-12-28(30)21-32(44)25-46/h9-18,21,23-25,35,43,49H,4-8,19-20,22,26-27H2,1-3H3,(H,44,50);8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50);8-17,20,22,32,46H,4-7,18-19,21,24-26H2,1-3H3,(H,41,47)/t35-;34-;32-/m000/s1
• InChIKey: FNGOBXXWUMCGBX-OUDOZAPCSA-N
• XLogP: 21.00
• TPSA: 366.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.58
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 158083748) is N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is C=C(c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1)N(CCCC)CCCC.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3C#N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is FNGOBXXWUMCGBX-OUDOZAPCSA-N. The full InChI is InChI=1S/2C43H47N5O5.C39H44N6O5/c1-5-7-19-46(20-8-6-2)29(4)37-21-28(3)48(45-37)38-18-17-34(25-36(38)42(51)47-26-33-16-12-11-13-30(33)22-35(47)27-49)44-41(50)43-52-39-23-31-14-9-10-15-32(31)24-40(39)53-43;1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49;1-4-6-18-43(19-7-5-2)39(49)34-20-27(3)45(42-34)35-17-16-31(41-37(47)26-50-36-15-11-10-13-29(36)23-40)22-33(35)38(48)44-24-30-14-9-8-12-28(30)21-32(44)25-46/h9-18,21,23-25,35,43,49H,4-8,19-20,22,26-27H2,1-3H3,(H,44,50);8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50);8-17,20,22,32,46H,4-7,18-19,21,24-26H2,1-3H3,(H,41,47)/t35-;34-;32-/m000/s1.

What are the key properties of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2104.58 g/mol, XLogP of 21.00, 41 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide;N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158083748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).