[(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate

C32H39Cl2N3O6 — CID 155207156

IUPAC[(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate
SMILESCO[C@H]1C[C@@]23CCC(C)[C@@](C)([C@H](OC(=O)C(Cl)Cl)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(C)C1=O
InChIInChI=1S/C32H39Cl2N3O6/c1-18-11-13-32-16-23(42-5)25(38)31(32,4)30(18,3)24(43-27(39)26(33)34)15-22(19(32)2)20-12-14-35-28(40)37(29(41)36(35)17-20)21-9-7-6-8-10-21/h6-10,12,18-19,22-24,26H,11,13-17H2,1-5H3/t18?,19-,22+,23-,24+,30-,31-,32-/m0/s1
InChIKeyTUESGHFKRICSEK-PMUGUSBLSA-N
MW632.59 g/mol
LogP4.53
Rot. Bonds5

About [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate

[(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate (PubChem CID 155207156) has the molecular formula C32H39Cl2N3O6 and a molecular weight of 632.59 g/mol. Its IUPAC name is [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate
PubChem CID155207156
Molecular FormulaC32H39Cl2N3O6
Molecular Weight632.59 g/mol
Exact Mass631.22
IUPAC Name[(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate
SMILESCO[C@H]1C[C@@]23CCC(C)[C@@](C)([C@H](OC(=O)C(Cl)Cl)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(C)C1=O
InChIInChI=1S/C32H39Cl2N3O6/c1-18-11-13-32-16-23(42-5)25(38)31(32,4)30(18,3)24(43-27(39)26(33)34)15-22(19(32)2)20-12-14-35-28(40)37(29(41)36(35)17-20)21-9-7-6-8-10-21/h6-10,12,18-19,22-24,26H,11,13-17H2,1-5H3/t18?,19-,22+,23-,24+,30-,31-,32-/m0/s1
InChIKeyTUESGHFKRICSEK-PMUGUSBLSA-N
XLogP4.53
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate with MolForge

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Related Compounds

[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate
CID 164710689
acetic acid;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphane;6-[(1S,3S,5S,6S,7R,9R,10S,13R)-5,7-dihydroxy-3-methoxy-6,10,13-trimethyl-4-oxo-9-tricyclo[4.4.3.01,5]tridecanyl]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-5-hydroxy-3-methoxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] acetate
CID 165059226
(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane
CID 165089024
[(1S,3S,5S,6S,7R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] acetate;[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;(1S,2S,3R,4S,6R,7S,8R)-4-ethenyl-2,4,10,11-tetramethyl-9-oxapentacyclo[6.5.2.01,7.03,7.06,10]pentadecan-8-ol
CID 165079773
(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
CID 16705640
(2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641373
[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate
CID 164966808
(2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641412
ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 56925303
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxy-4,6-dimethoxyphenyl)-13-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639450
(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 139191961
methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate
CID 134919381

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate?
The IUPAC name of [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate (CID 155207156) is [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate.
What is the SMILES notation for [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate?
The canonical SMILES for [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate is CO[C@H]1C[C@@]23CCC(C)[C@@](C)([C@H](OC(=O)C(Cl)Cl)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(C)C1=O.
What is the InChIKey of [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate?
The InChIKey is TUESGHFKRICSEK-PMUGUSBLSA-N. The full InChI is InChI=1S/C32H39Cl2N3O6/c1-18-11-13-32-16-23(42-5)25(38)31(32,4)30(18,3)24(43-27(39)26(33)34)15-22(19(32)2)20-12-14-35-28(40)37(29(41)36(35)17-20)21-9-7-6-8-10-21/h6-10,12,18-19,22-24,26H,11,13-17H2,1-5H3/t18?,19-,22+,23-,24+,30-,31-,32-/m0/s1.
What are the key properties of [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate?
[(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate has a molecular weight of 632.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate is sourced from PubChem (CID 155207156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).