N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C123H136F3N17O16 — CID 159443383

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)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.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)cc3O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C44H49N5O5.C41H45N7O6.C38H42F3N5O5/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;1-4-6-19-45(20-7-5-2)41(54)34-21-27(3)47(43-34)35-18-17-30(23-33(35)40(53)46-25-29-14-12-11-13-28(29)22-32(46)26-49)42-39(52)38-36(50)24-37(51)48(44-38)31-15-9-8-10-16-31;1-4-6-18-44(19-7-5-2)37(50)33-20-25(3)46(43-33)34-17-14-29(42-35(48)26-12-15-31(16-13-26)51-38(39,40)41)22-32(34)36(49)45-23-28-11-9-8-10-27(28)21-30(45)24-47/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);8-18,21,23-24,32,49-50H,4-7,19-20,22,25-26H2,1-3H3,(H,42,52);8-17,20,22,30,47H,4-7,18-19,21,23-24H2,1-3H3,(H,42,48)/t36-;32-;30-/m000/s1
InChIKeyLSLJQGNTBLPLEX-JKZWFFEPSA-N
MW2165.54 g/mol
LogP19.83
Rot. Bonds41

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159443383) has the molecular formula C123H136F3N17O16 and a molecular weight of 2165.54 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159443383
Molecular FormulaC123H136F3N17O16
Molecular Weight2165.54 g/mol
Exact Mass2164.03
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)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.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)cc3O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C44H49N5O5.C41H45N7O6.C38H42F3N5O5/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;1-4-6-19-45(20-7-5-2)41(54)34-21-27(3)47(43-34)35-18-17-30(23-33(35)40(53)46-25-29-14-12-11-13-28(29)22-32(46)26-49)42-39(52)38-36(50)24-37(51)48(44-38)31-15-9-8-10-16-31;1-4-6-18-44(19-7-5-2)37(50)33-20-25(3)46(43-33)34-17-14-29(42-35(48)26-12-15-31(16-13-26)51-38(39,40)41)22-32(34)36(49)45-23-28-11-9-8-10-27(28)21-30(45)24-47/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);8-18,21,23-24,32,49-50H,4-7,19-20,22,25-26H2,1-3H3,(H,42,52);8-17,20,22,30,47H,4-7,18-19,21,23-24H2,1-3H3,(H,42,48)/t36-;32-;30-/m000/s1
InChIKeyLSLJQGNTBLPLEX-JKZWFFEPSA-N
XLogP19.83
TPSA396.89 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002165.54
LogP ≤ 519.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 159443383) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)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.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)cc3O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LSLJQGNTBLPLEX-JKZWFFEPSA-N. The full InChI is InChI=1S/C44H49N5O5.C41H45N7O6.C38H42F3N5O5/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;1-4-6-19-45(20-7-5-2)41(54)34-21-27(3)47(43-34)35-18-17-30(23-33(35)40(53)46-25-29-14-12-11-13-28(29)22-32(46)26-49)42-39(52)38-36(50)24-37(51)48(44-38)31-15-9-8-10-16-31;1-4-6-18-44(19-7-5-2)37(50)33-20-25(3)46(43-33)34-17-14-29(42-35(48)26-12-15-31(16-13-26)51-38(39,40)41)22-32(34)36(49)45-23-28-11-9-8-10-27(28)21-30(45)24-47/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);8-18,21,23-24,32,49-50H,4-7,19-20,22,25-26H2,1-3H3,(H,42,52);8-17,20,22,30,47H,4-7,18-19,21,23-24H2,1-3H3,(H,42,48)/t36-;32-;30-/m000/s1.
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2165.54 g/mol, XLogP of 19.83, 41 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159443383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).