N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
C123H148N18O14 — CID 157051102
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@H](C)c3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(-c4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H48N6O4.2C40H50N6O5/c1-4-6-23-47(24-7-5-2)42(52)39-25-30(3)49(46-39)40-22-21-36(45-43(53)44-35-19-17-32(18-20-35)31-13-9-8-10-14-31)27-38(40)41(51)48-28-34-16-12-11-15-33(34)26-37(48)29-50;2*1-6-8-20-44(21-9-7-2)39(49)36-22-27(3)46(43-36)37-19-16-32(42-40(50)41-28(4)29-14-17-34(51-5)18-15-29)24-35(37)38(48)45-25-31-13-11-10-12-30(31)23-33(45)26-47/h8-22,25,27,37,50H,4-7,23-24,26,28-29H2,1-3H3,(H2,44,45,53);2*10-19,22,24,28,33,47H,6-9,20-21,23,25-26H2,1-5H3,(H2,41,42,50)/t37-;28-,33+;28-,33-/m010/s1
InChIKeyAAFGSGMPPFJGLU-HSGTXQDOSA-N
MW2102.65 g/mol
LogP21.44
Rot. Bonds41
About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 157051102) has the molecular formula C123H148N18O14 and a molecular weight of 2102.65 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide |
|---|---|
| PubChem CID | 157051102 |
| Molecular Formula | C123H148N18O14 |
| Molecular Weight | 2102.65 g/mol |
| Exact Mass | 2101.14 |
| IUPAC Name | N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide |
| SMILES | CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@H](C)c3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(-c4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1 |
| InChI | InChI=1S/C43H48N6O4.2C40H50N6O5/c1-4-6-23-47(24-7-5-2)42(52)39-25-30(3)49(46-39)40-22-21-36(45-43(53)44-35-19-17-32(18-20-35)31-13-9-8-10-14-31)27-38(40)41(51)48-28-34-16-12-11-15-33(34)26-37(48)29-50;2*1-6-8-20-44(21-9-7-2)39(49)36-22-27(3)46(43-36)37-19-16-32(42-40(50)41-28(4)29-14-17-34(51-5)18-15-29)24-35(37)38(48)45-25-31-13-11-10-12-30(31)23-33(45)26-47/h8-22,25,27,37,50H,4-7,23-24,26,28-29H2,1-3H3,(H2,44,45,53);2*10-19,22,24,28,33,47H,6-9,20-21,23,25-26H2,1-5H3,(H2,41,42,50)/t37-;28-,33+;28-,33-/m010/s1 |
| InChIKey | AAFGSGMPPFJGLU-HSGTXQDOSA-N |
| XLogP | 21.44 |
| TPSA | 377.86 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2102.65 |
| LogP ≤ 5 | 21.44 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 157051102) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@H](C)c3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(-c4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is AAFGSGMPPFJGLU-HSGTXQDOSA-N. The full InChI is InChI=1S/C43H48N6O4.2C40H50N6O5/c1-4-6-23-47(24-7-5-2)42(52)39-25-30(3)49(46-39)40-22-21-36(45-43(53)44-35-19-17-32(18-20-35)31-13-9-8-10-14-31)27-38(40)41(51)48-28-34-16-12-11-15-33(34)26-37(48)29-50;2*1-6-8-20-44(21-9-7-2)39(49)36-22-27(3)46(43-36)37-19-16-32(42-40(50)41-28(4)29-14-17-34(51-5)18-15-29)24-35(37)38(48)45-25-31-13-11-10-12-30(31)23-33(45)26-47/h8-22,25,27,37,50H,4-7,23-24,26,28-29H2,1-3H3,(H2,44,45,53);2*10-19,22,24,28,33,47H,6-9,20-21,23,25-26H2,1-5H3,(H2,41,42,50)/t37-;28-,33+;28-,33-/m010/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2102.65 g/mol, XLogP of 21.44, 41 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 157051102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157051102 — identifiers, structure, computed properties (public domain)
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