(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C34H33N5O — CID 157081162

IUPAC(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12
InChIInChI=1S/C34H33N5O/c1-5-6-28-30-16-15-29-31(24-9-7-21(2)8-10-24)38-39(33(29)34(30,4)18-26(19-35)32(28)40)27-13-11-23(12-14-27)25-17-22(3)37-36-20-25/h7-14,17-18,20,28,30H,5-6,15-16H2,1-4H3/t28-,30-,34-/m1/s1
InChIKeyZKLMBUYJOAFLRJ-QWMOYVMOSA-N
MW527.67 g/mol
LogP6.88
Rot. Bonds5

About (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 157081162) has the molecular formula C34H33N5O and a molecular weight of 527.67 g/mol. Its IUPAC name is (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID157081162
Molecular FormulaC34H33N5O
Molecular Weight527.67 g/mol
Exact Mass527.27
IUPAC Name(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12
InChIInChI=1S/C34H33N5O/c1-5-6-28-30-16-15-29-31(24-9-7-21(2)8-10-24)38-39(33(29)34(30,4)18-26(19-35)32(28)40)27-13-11-23(12-14-27)25-17-22(3)37-36-20-25/h7-14,17-18,20,28,30H,5-6,15-16H2,1-4H3/t28-,30-,34-/m1/s1
InChIKeyZKLMBUYJOAFLRJ-QWMOYVMOSA-N
XLogP6.88
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375659
(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153379873
(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(4-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-1-[4-(1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-7-hydroxy-6,9a-dimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 158603084
(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 166746515
(5aR,6R,9aR)-7-hydroxy-6,9a-dimethyl-1-(4-methylphenyl)-3-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 159239652
(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 153379874
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57384148
(5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685394
(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375690
(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide
CID 157277505
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57387199
(5aR,6R,9aS)-1-(3,4-dichlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 157222869

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 157081162) is (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is ZKLMBUYJOAFLRJ-QWMOYVMOSA-N. The full InChI is InChI=1S/C34H33N5O/c1-5-6-28-30-16-15-29-31(24-9-7-21(2)8-10-24)38-39(33(29)34(30,4)18-26(19-35)32(28)40)27-13-11-23(12-14-27)25-17-22(3)37-36-20-25/h7-14,17-18,20,28,30H,5-6,15-16H2,1-4H3/t28-,30-,34-/m1/s1.
What are the key properties of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 527.67 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 157081162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).