1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C119H143N15O14 — CID 159202170

About 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159202170) has the molecular formula C119H143N15O14 and a molecular weight of 2007.54 g/mol. Its IUPAC name is 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159202170
• Molecular Formula: C119H143N15O14
• Molecular Weight: 2007.54 g/mol
• Exact Mass: 2006.09
• IUPAC Name: 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: C=C(O)C(Cc1ccccc1)C(=O)Nc1ccc(-n2nc(C(=O)N(CCCC)CCCC)cc2C)c(C(=O)N2Cc3ccccc3C[C@H]2CO)c1.CCCCC(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccnc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C41H49N5O5.C40H49N5O4.C38H45N5O5/c1-5-7-20-44(21-8-6-2)41(51)37-22-28(3)46(43-37)38-19-18-33(42-39(49)35(29(4)48)23-30-14-10-9-11-15-30)25-36(38)40(50)45-26-32-17-13-12-16-31(32)24-34(45)27-47;1-6-8-21-43(22-9-7-2)38(48)35-23-28(3)45(42-35)36-20-19-32(41-39(49)40(4,5)31-17-11-10-12-18-31)25-34(36)37(47)44-26-30-16-14-13-15-29(30)24-33(44)27-46;1-4-6-11-27(12-7-5-2)37(46)34-19-26(3)43(41-34)35-17-16-30(40-36(45)25-48-32-15-10-18-39-22-32)21-33(35)38(47)42-23-29-14-9-8-13-28(29)20-31(42)24-44/h9-19,22,25,34-35,47-48H,4-8,20-21,23-24,26-27H2,1-3H3,(H,42,49);10-20,23,25,33,46H,6-9,21-22,24,26-27H2,1-5H3,(H,41,49);8-10,13-19,21-22,27,31,44H,4-7,11-12,20,23-25H2,1-3H3,(H,40,45)/t34-,35?;33-;31-/m000/s1
• InChIKey: KPKSYDGNTUQYQD-ITCDXSINSA-N
• XLogP: 19.68
• TPSA: 362.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.54
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 159202170) is 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is C=C(O)C(Cc1ccccc1)C(=O)Nc1ccc(-n2nc(C(=O)N(CCCC)CCCC)cc2C)c(C(=O)N2Cc3ccccc3C[C@H]2CO)c1.CCCCC(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccnc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is KPKSYDGNTUQYQD-ITCDXSINSA-N. The full InChI is InChI=1S/C41H49N5O5.C40H49N5O4.C38H45N5O5/c1-5-7-20-44(21-8-6-2)41(51)37-22-28(3)46(43-37)38-19-18-33(42-39(49)35(29(4)48)23-30-14-10-9-11-15-30)25-36(38)40(50)45-26-32-17-13-12-16-31(32)24-34(45)27-47;1-6-8-21-43(22-9-7-2)38(48)35-23-28(3)45(42-35)36-20-19-32(41-39(49)40(4,5)31-17-11-10-12-18-31)25-34(36)37(47)44-26-30-16-14-13-15-29(30)24-33(44)27-46;1-4-6-11-27(12-7-5-2)37(46)34-19-26(3)43(41-34)35-17-16-30(40-36(45)25-48-32-15-10-18-39-22-32)21-33(35)38(47)42-23-29-14-9-8-13-28(29)20-31(42)24-44/h9-19,22,25,34-35,47-48H,4-8,20-21,23-24,26-27H2,1-3H3,(H,42,49);10-20,23,25,33,46H,6-9,21-22,24,26-27H2,1-5H3,(H,41,49);8-10,13-19,21-22,27,31,44H,4-7,11-12,20,23-25H2,1-3H3,(H,40,45)/t34-,35?;33-;31-/m000/s1.

What are the key properties of 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2007.54 g/mol, XLogP of 19.68, 43 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-benzyl-3-hydroxybut-3-enoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyridin-3-yloxyacetamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159202170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).