(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

C26H26N4O — CID 159239652

IUPAC(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
SMILESCc1ccc(-n2nc(-c3ccncc3)c3c2[C@]2(C)CC(C#N)=C(O)[C@H](C)[C@H]2CC3)cc1
InChIInChI=1S/C26H26N4O/c1-16-4-6-20(7-5-16)30-25-21(23(29-30)18-10-12-28-13-11-18)8-9-22-17(2)24(31)19(15-27)14-26(22,25)3/h4-7,10-13,17,22,31H,8-9,14H2,1-3H3/t17-,22-,26-/m1/s1
InChIKeyQSTLUDUJYOSJIV-VJBLKOIQSA-N
MW410.52 g/mol
LogP5.44
Rot. Bonds2

About (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

(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 (PubChem CID 159239652) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159239652
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name(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
SMILESCc1ccc(-n2nc(-c3ccncc3)c3c2[C@]2(C)CC(C#N)=C(O)[C@H](C)[C@H]2CC3)cc1
InChIInChI=1S/C26H26N4O/c1-16-4-6-20(7-5-16)30-25-21(23(29-30)18-10-12-28-13-11-18)8-9-22-17(2)24(31)19(15-27)14-26(22,25)3/h4-7,10-13,17,22,31H,8-9,14H2,1-3H3/t17-,22-,26-/m1/s1
InChIKeyQSTLUDUJYOSJIV-VJBLKOIQSA-N
XLogP5.44
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2nc(-c3ccncc3)c3c2[C@]2(C)CC(C#N)=C(O)[C@H](C)[C@H]2CC3)cc1.
What is the InChIKey of (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?
The InChIKey is QSTLUDUJYOSJIV-VJBLKOIQSA-N. The full InChI is InChI=1S/C26H26N4O/c1-16-4-6-20(7-5-16)30-25-21(23(29-30)18-10-12-28-13-11-18)8-9-22-17(2)24(31)19(15-27)14-26(22,25)3/h4-7,10-13,17,22,31H,8-9,14H2,1-3H3/t17-,22-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.52 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159239652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).