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

C24H25N7O — CID 57384384

IUPAC(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1nnn(Cc3ccccc3)n1)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H25N7O/c1-23(2)18-11-10-17-19(22-26-29-31(28-22)14-15-8-6-5-7-9-15)30(4)27-20(17)24(18,3)12-16(13-25)21(23)32/h5-9,12,18H,10-11,14H2,1-4H3/t18-,24-/m0/s1
InChIKeyYBXUXZQVEWNLCH-UUOWRZLLSA-N
MW427.51 g/mol
LogP3.00
Rot. Bonds3

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

(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 57384384) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID57384384
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1nnn(Cc3ccccc3)n1)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H25N7O/c1-23(2)18-11-10-17-19(22-26-29-31(28-22)14-15-8-6-5-7-9-15)30(4)27-20(17)24(18,3)12-16(13-25)21(23)32/h5-9,12,18H,10-11,14H2,1-4H3/t18-,24-/m0/s1
InChIKeyYBXUXZQVEWNLCH-UUOWRZLLSA-N
XLogP3.00
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 57384384) is (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cn1nc2c(c1-c1nnn(Cc3ccccc3)n1)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is YBXUXZQVEWNLCH-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H25N7O/c1-23(2)18-11-10-17-19(22-26-29-31(28-22)14-15-8-6-5-7-9-15)30(4)27-20(17)24(18,3)12-16(13-25)21(23)32/h5-9,12,18H,10-11,14H2,1-4H3/t18-,24-/m0/s1.
What are the key properties of (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 427.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57384384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).