(4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile

C24H18N6O — CID 11897271

IUPAC(4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile
SMILESCc1c2c(nn1-c1ccccc1)C[C@@]1(C#N)C(=O)N=C(N)[C@]1(C#N)[C@@H]2c1ccccc1
InChIInChI=1S/C24H18N6O/c1-15-19-18(29-30(15)17-10-6-3-7-11-17)12-23(13-25)22(31)28-21(27)24(23,14-26)20(19)16-8-4-2-5-9-16/h2-11,20H,12H2,1H3,(H2,27,28,31)/t20-,23-,24+/m1/s1
InChIKeyBBDJVXNRJCLOMS-HUVFLSCGSA-N
MW406.45 g/mol
LogP2.79
Rot. Bonds2

About (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile

(4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile (PubChem CID 11897271) has the molecular formula C24H18N6O and a molecular weight of 406.45 g/mol. Its IUPAC name is (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile.

Molecular Properties

Compound Name(4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile
PubChem CID11897271
Molecular FormulaC24H18N6O
Molecular Weight406.45 g/mol
Exact Mass406.15
IUPAC Name(4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile
SMILESCc1c2c(nn1-c1ccccc1)C[C@@]1(C#N)C(=O)N=C(N)[C@]1(C#N)[C@@H]2c1ccccc1
InChIInChI=1S/C24H18N6O/c1-15-19-18(29-30(15)17-10-6-3-7-11-17)12-23(13-25)22(31)28-21(27)24(23,14-26)20(19)16-8-4-2-5-9-16/h2-11,20H,12H2,1H3,(H2,27,28,31)/t20-,23-,24+/m1/s1
InChIKeyBBDJVXNRJCLOMS-HUVFLSCGSA-N
XLogP2.79
TPSA120.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile?
The IUPAC name of (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile (CID 11897271) is (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile.
What is the SMILES notation for (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile?
The canonical SMILES for (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile is Cc1c2c(nn1-c1ccccc1)C[C@@]1(C#N)C(=O)N=C(N)[C@]1(C#N)[C@@H]2c1ccccc1.
What is the InChIKey of (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile?
The InChIKey is BBDJVXNRJCLOMS-HUVFLSCGSA-N. The full InChI is InChI=1S/C24H18N6O/c1-15-19-18(29-30(15)17-10-6-3-7-11-17)12-23(13-25)22(31)28-21(27)24(23,14-26)20(19)16-8-4-2-5-9-16/h2-11,20H,12H2,1H3,(H2,27,28,31)/t20-,23-,24+/m1/s1.
What are the key properties of (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile?
(4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile has a molecular weight of 406.45 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-5-amino-3-methyl-7-oxo-2,4-diphenyl-4,8-dihydropyrrolo[3,4-f]indazole-4a,7a-dicarbonitrile is sourced from PubChem (CID 11897271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).