N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide

C116H139N19O14 — CID 157488585

About N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 157488585) has the molecular formula C116H139N19O14 and a molecular weight of 2023.51 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 157488585
• Molecular Formula: C116H139N19O14
• Molecular Weight: 2023.51 g/mol
• Exact Mass: 2022.07
• IUPAC Name: N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C40H50N6O5.C38H43N7O4.C38H46N6O5/c1-6-8-19-44(20-9-7-2)39(49)36-21-27(3)46(43-36)37-18-17-32(42-40(50)41-28(4)29-15-12-16-34(23-29)51-5)24-35(37)38(48)45-25-31-14-11-10-13-30(31)22-33(45)26-47;1-4-6-18-43(19-7-5-2)37(48)34-20-26(3)45(42-34)35-17-16-31(41-38(49)40-30-14-12-27(23-39)13-15-30)22-33(35)36(47)44-24-29-11-9-8-10-28(29)21-32(44)25-46;1-5-7-19-42(20-8-6-2)37(47)33-21-26(3)44(41-33)34-18-17-29(39-38(48)40-32-15-11-12-16-35(32)49-4)23-31(34)36(46)43-24-28-14-10-9-13-27(28)22-30(43)25-45/h10-18,21,23-24,28,33,47H,6-9,19-20,22,25-26H2,1-5H3,(H2,41,42,50);8-17,20,22,32,46H,4-7,18-19,21,24-25H2,1-3H3,(H2,40,41,49);9-18,21,23,30,45H,5-8,19-20,22,24-25H2,1-4H3,(H2,39,40,48)/t28-,33-;32-;30-/m000/s1
• InChIKey: BWZSODYLYBPSIO-DZCAIVPLSA-N
• XLogP: 19.41
• TPSA: 401.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.51
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 157488585) is N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is BWZSODYLYBPSIO-DZCAIVPLSA-N. The full InChI is InChI=1S/C40H50N6O5.C38H43N7O4.C38H46N6O5/c1-6-8-19-44(20-9-7-2)39(49)36-21-27(3)46(43-36)37-18-17-32(42-40(50)41-28(4)29-15-12-16-34(23-29)51-5)24-35(37)38(48)45-25-31-14-11-10-13-30(31)22-33(45)26-47;1-4-6-18-43(19-7-5-2)37(48)34-20-26(3)45(42-34)35-17-16-31(41-38(49)40-30-14-12-27(23-39)13-15-30)22-33(35)36(47)44-24-29-11-9-8-10-28(29)21-32(44)25-46;1-5-7-19-42(20-8-6-2)37(47)33-21-26(3)44(41-33)34-18-17-29(39-38(48)40-32-15-11-12-16-35(32)49-4)23-31(34)36(46)43-24-28-14-10-9-13-27(28)22-30(43)25-45/h10-18,21,23-24,28,33,47H,6-9,19-20,22,25-26H2,1-5H3,(H2,41,42,50);8-17,20,22,32,46H,4-7,18-19,21,24-25H2,1-3H3,(H2,40,41,49);9-18,21,23,30,45H,5-8,19-20,22,24-25H2,1-4H3,(H2,39,40,48)/t28-,33-;32-;30-/m000/s1.

What are the key properties of N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2023.51 g/mol, XLogP of 19.41, 39 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(4-cyanophenyl)carbamoylamino]-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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 157488585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).