(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile

C24H20N4O — CID 118291883

IUPAC(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cccnc4)c3CC[C@@H]12
InChIInChI=1S/C24H20N4O/c1-15-20-10-9-19-21(16-6-5-11-26-14-16)27-28-23(19)24(20,12-17(13-25)22(15)29)18-7-3-2-4-8-18/h2-8,11-12,14-15,20H,9-10H2,1H3,(H,27,28)/t15-,20-,24+/m0/s1
InChIKeyIPWFTHOLAOQTTB-IJHUGTEESA-N
MW380.45 g/mol
LogP3.99
Rot. Bonds2

About (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile (PubChem CID 118291883) has the molecular formula C24H20N4O and a molecular weight of 380.45 g/mol. Its IUPAC name is (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
PubChem CID118291883
Molecular FormulaC24H20N4O
Molecular Weight380.45 g/mol
Exact Mass380.16
IUPAC Name(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cccnc4)c3CC[C@@H]12
InChIInChI=1S/C24H20N4O/c1-15-20-10-9-19-21(16-6-5-11-26-14-16)27-28-23(19)24(20,12-17(13-25)22(15)29)18-7-3-2-4-8-18/h2-8,11-12,14-15,20H,9-10H2,1H3,(H,27,28)/t15-,20-,24+/m0/s1
InChIKeyIPWFTHOLAOQTTB-IJHUGTEESA-N
XLogP3.99
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile (CID 118291883) is (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cccnc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
The InChIKey is IPWFTHOLAOQTTB-IJHUGTEESA-N. The full InChI is InChI=1S/C24H20N4O/c1-15-20-10-9-19-21(16-6-5-11-26-14-16)27-28-23(19)24(20,12-17(13-25)22(15)29)18-7-3-2-4-8-18/h2-8,11-12,14-15,20H,9-10H2,1H3,(H,27,28)/t15-,20-,24+/m0/s1.
What are the key properties of (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118291883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).