(5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C62H51FN9O2+ — CID 147289722

IUPAC(5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cc(F)c[n+](C[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(Nc8ccccc8)nn7-c7ccc(-c8ccccc8)cc7)CC[C@H]56)c4)cc3)CC[C@H]12
InChIInChI=1S/C62H51FN9O2/c1-38-53-26-24-50-55(42-13-10-28-66-34-42)68-71(58(50)61(53,2)30-44(32-64)56(38)73)48-22-18-41(19-23-48)43-29-46(63)36-70(35-43)37-52-54-27-25-51-59(62(54,3)31-45(33-65)57(52)74)72(69-60(51)67-47-14-8-5-9-15-47)49-20-16-40(17-21-49)39-11-6-4-7-12-39/h4-23,28-31,34-36,38,52-54H,24-27,37H2,1-3H3,(H,67,69)/q+1/t38-,52-,53-,54-,61-,62-/m1/s1
InChIKeyMNMKFDJBKONPST-WPMAJJOCSA-N
MW973.15 g/mol
LogP11.28
Rot. Bonds9

About (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 147289722) has the molecular formula C62H51FN9O2+ and a molecular weight of 973.15 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID147289722
Molecular FormulaC62H51FN9O2+
Molecular Weight973.15 g/mol
Exact Mass972.41
IUPAC Name(5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cc(F)c[n+](C[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(Nc8ccccc8)nn7-c7ccc(-c8ccccc8)cc7)CC[C@H]56)c4)cc3)CC[C@H]12
InChIInChI=1S/C62H51FN9O2/c1-38-53-26-24-50-55(42-13-10-28-66-34-42)68-71(58(50)61(53,2)30-44(32-64)56(38)73)48-22-18-41(19-23-48)43-29-46(63)36-70(35-43)37-52-54-27-25-51-59(62(54,3)31-45(33-65)57(52)74)72(69-60(51)67-47-14-8-5-9-15-47)49-20-16-40(17-21-49)39-11-6-4-7-12-39/h4-23,28-31,34-36,38,52-54H,24-27,37H2,1-3H3,(H,67,69)/q+1/t38-,52-,53-,54-,61-,62-/m1/s1
InChIKeyMNMKFDJBKONPST-WPMAJJOCSA-N
XLogP11.28
TPSA146.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.15
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 146784572
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148433155
(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 149033063
(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 152847003
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153117475
(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375623
(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375627
(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 153375640
(5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375682
(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375699
(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153379852
(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378793

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 147289722) is (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cc(F)c[n+](C[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(Nc8ccccc8)nn7-c7ccc(-c8ccccc8)cc7)CC[C@H]56)c4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is MNMKFDJBKONPST-WPMAJJOCSA-N. The full InChI is InChI=1S/C62H51FN9O2/c1-38-53-26-24-50-55(42-13-10-28-66-34-42)68-71(58(50)61(53,2)30-44(32-64)56(38)73)48-22-18-41(19-23-48)43-29-46(63)36-70(35-43)37-52-54-27-25-51-59(62(54,3)31-45(33-65)57(52)74)72(69-60(51)67-47-14-8-5-9-15-47)49-20-16-40(17-21-49)39-11-6-4-7-12-39/h4-23,28-31,34-36,38,52-54H,24-27,37H2,1-3H3,(H,67,69)/q+1/t38-,52-,53-,54-,61-,62-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 973.15 g/mol, XLogP of 11.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 147289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).