N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
C125H140FN15O16 — CID 158971918
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(OC)ccc3O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C44H49N5O5.C43H46FN5O5.C38H45N5O6/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37;1-4-6-22-47(23-7-5-2)43(53)39-24-29(3)49(46-39)40-21-16-34(26-38(40)42(52)48-27-32-11-9-8-10-31(32)25-35(48)28-50)45-41(51)30-12-17-36(18-13-30)54-37-19-14-33(44)15-20-37;1-5-7-17-41(18-8-6-2)38(48)33-19-25(3)43(40-33)34-15-13-28(39-36(46)32-22-30(49-4)14-16-35(32)45)21-31(34)37(47)42-23-27-12-10-9-11-26(27)20-29(42)24-44/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);8-21,24,26,35,50H,4-7,22-23,25,27-28H2,1-3H3,(H,45,51);9-16,19,21-22,29,44-45H,5-8,17-18,20,23-24H2,1-4H3,(H,39,46)/t36-;35-;29-/m000/s1
InChIKeyJNXQXGAOLVJWNY-JCAUFEEOSA-N
MW2127.58 g/mol
LogP21.33
Rot. Bonds42
About N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158971918) has the molecular formula C125H140FN15O16 and a molecular weight of 2127.58 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide |
|---|---|
| PubChem CID | 158971918 |
| Molecular Formula | C125H140FN15O16 |
| Molecular Weight | 2127.58 g/mol |
| Exact Mass | 2126.06 |
| IUPAC Name | N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide |
| SMILES | CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(OC)ccc3O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1 |
| InChI | InChI=1S/C44H49N5O5.C43H46FN5O5.C38H45N5O6/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37;1-4-6-22-47(23-7-5-2)43(53)39-24-29(3)49(46-39)40-21-16-34(26-38(40)42(52)48-27-32-11-9-8-10-31(32)25-35(48)28-50)45-41(51)30-12-17-36(18-13-30)54-37-19-14-33(44)15-20-37;1-5-7-17-41(18-8-6-2)38(48)33-19-25(3)43(40-33)34-15-13-28(39-36(46)32-22-30(49-4)14-16-35(32)45)21-31(34)37(47)42-23-27-12-10-9-11-26(27)20-29(42)24-44/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);8-21,24,26,35,50H,4-7,22-23,25,27-28H2,1-3H3,(H,45,51);9-16,19,21-22,29,44-45H,5-8,17-18,20,23-24H2,1-4H3,(H,39,46)/t36-;35-;29-/m000/s1 |
| InChIKey | JNXQXGAOLVJWNY-JCAUFEEOSA-N |
| XLogP | 21.33 |
| TPSA | 371.23 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2127.58 |
| LogP ≤ 5 | 21.33 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 158971918) is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(OC)ccc3O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is JNXQXGAOLVJWNY-JCAUFEEOSA-N. The full InChI is InChI=1S/C44H49N5O5.C43H46FN5O5.C38H45N5O6/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37;1-4-6-22-47(23-7-5-2)43(53)39-24-29(3)49(46-39)40-21-16-34(26-38(40)42(52)48-27-32-11-9-8-10-31(32)25-35(48)28-50)45-41(51)30-12-17-36(18-13-30)54-37-19-14-33(44)15-20-37;1-5-7-17-41(18-8-6-2)38(48)33-19-25(3)43(40-33)34-15-13-28(39-36(46)32-22-30(49-4)14-16-35(32)45)21-31(34)37(47)42-23-27-12-10-9-11-26(27)20-29(42)24-44/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);8-21,24,26,35,50H,4-7,22-23,25,27-28H2,1-3H3,(H,45,51);9-16,19,21-22,29,44-45H,5-8,17-18,20,23-24H2,1-4H3,(H,39,46)/t36-;35-;29-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2127.58 g/mol, XLogP of 21.33, 42 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-hydroxy-5-methoxybenzoyl)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158971918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158971918 — identifiers, structure, computed properties (public domain)
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