(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C27H25N3O — CID 57387200

IUPAC(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C27H25N3O/c1-26(2)22-15-14-21-23(18-10-6-4-7-11-18)30(20-12-8-5-9-13-20)29-24(21)27(22,3)16-19(17-28)25(26)31/h4-13,16,22H,14-15H2,1-3H3/t22-,27-/m0/s1
InChIKeyHTPYDSYOKLQIBX-CUNXSJBXSA-N
MW407.52 g/mol
LogP5.42
Rot. Bonds2

About (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 57387200) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID57387200
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C27H25N3O/c1-26(2)22-15-14-21-23(18-10-6-4-7-11-18)30(20-12-8-5-9-13-20)29-24(21)27(22,3)16-19(17-28)25(26)31/h4-13,16,22H,14-15H2,1-3H3/t22-,27-/m0/s1
InChIKeyHTPYDSYOKLQIBX-CUNXSJBXSA-N
XLogP5.42
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 57387200) is (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is HTPYDSYOKLQIBX-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H25N3O/c1-26(2)22-15-14-21-23(18-10-6-4-7-11-18)30(20-12-8-5-9-13-20)29-24(21)27(22,3)16-19(17-28)25(26)31/h4-13,16,22H,14-15H2,1-3H3/t22-,27-/m0/s1.
What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57387200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).