N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C128H155N17O16 — CID 159146280

About N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159146280) has the molecular formula C128H155N17O16 and a molecular weight of 2187.75 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159146280
• Molecular Formula: C128H155N17O16
• Molecular Weight: 2187.75 g/mol
• Exact Mass: 2186.18
• IUPAC Name: N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3nc(-c4ccccc4)oc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C45H56N6O7.C42H48N6O5.C41H51N5O4/c1-6-8-19-48(20-9-7-2)45(56)38-22-30(3)51(47-38)39-16-15-35(26-37(39)44(55)50-28-33-13-11-10-12-32(33)24-36(50)29-52)46-43(54)34-25-42(53)49(27-34)21-18-31-14-17-40(57-4)41(23-31)58-5;1-5-7-20-46(21-8-6-2)42(52)37-22-28(3)48(45-37)38-19-18-33(43-39(50)25-36-29(4)53-40(44-36)30-14-10-9-11-15-30)24-35(38)41(51)47-26-32-17-13-12-16-31(32)23-34(47)27-49;1-5-8-22-44(23-9-6-2)41(50)37-24-29(4)46(43-37)38-21-20-33(42-39(48)35(15-7-3)30-16-11-10-12-17-30)26-36(38)40(49)45-27-32-19-14-13-18-31(32)25-34(45)28-47/h10-17,22-23,26,34,36,52H,6-9,18-21,24-25,27-29H2,1-5H3,(H,46,54);9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);10-14,16-21,24,26,34-35,47H,5-9,15,22-23,25,27-28H2,1-4H3,(H,42,48)/t34?,36-;34-;34-,35?/m000/s1
• InChIKey: KISKPEHZRWOHKY-ODRQJVQXSA-N
• XLogP: 20.06
• TPSA: 388.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 46
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.75
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 159146280) is N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3nc(-c4ccccc4)oc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is KISKPEHZRWOHKY-ODRQJVQXSA-N. The full InChI is InChI=1S/C45H56N6O7.C42H48N6O5.C41H51N5O4/c1-6-8-19-48(20-9-7-2)45(56)38-22-30(3)51(47-38)39-16-15-35(26-37(39)44(55)50-28-33-13-11-10-12-32(33)24-36(50)29-52)46-43(54)34-25-42(53)49(27-34)21-18-31-14-17-40(57-4)41(23-31)58-5;1-5-7-20-46(21-8-6-2)42(52)37-22-28(3)48(45-37)38-19-18-33(43-39(50)25-36-29(4)53-40(44-36)30-14-10-9-11-15-30)24-35(38)41(51)47-26-32-17-13-12-16-31(32)23-34(47)27-49;1-5-8-22-44(23-9-6-2)41(50)37-24-29(4)46(43-37)38-21-20-33(42-39(48)35(15-7-3)30-16-11-10-12-17-30)26-36(38)40(49)45-27-32-19-14-13-18-31(32)25-34(45)28-47/h10-17,22-23,26,34,36,52H,6-9,18-21,24-25,27-29H2,1-5H3,(H,46,54);9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);10-14,16-21,24,26,34-35,47H,5-9,15,22-23,25,27-28H2,1-4H3,(H,42,48)/t34?,36-;34-;34-,35?/m000/s1.

What are the key properties of N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2187.75 g/mol, XLogP of 20.06, 46 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159146280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).