(6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C20H25N3O — CID 67990370

IUPAC(6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC(C)(C)c1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H25N3O/c1-18(2,3)17-22-11-12-7-8-14-19(4,5)16(24)13(10-21)9-20(14,6)15(12)23-17/h9,11,14H,7-8H2,1-6H3/t14-,20-/m0/s1
InChIKeyGAUNYGXOFWHERA-XOBRGWDASA-N
MW323.44 g/mol
LogP3.65
Rot. Bonds

About (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 67990370) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID67990370
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC(C)(C)c1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H25N3O/c1-18(2,3)17-22-11-12-7-8-14-19(4,5)16(24)13(10-21)9-20(14,6)15(12)23-17/h9,11,14H,7-8H2,1-6H3/t14-,20-/m0/s1
InChIKeyGAUNYGXOFWHERA-XOBRGWDASA-N
XLogP3.65
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 67990370) is (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC(C)(C)c1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is GAUNYGXOFWHERA-XOBRGWDASA-N. The full InChI is InChI=1S/C20H25N3O/c1-18(2,3)17-22-11-12-7-8-14-19(4,5)16(24)13(10-21)9-20(14,6)15(12)23-17/h9,11,14H,7-8H2,1-6H3/t14-,20-/m0/s1.
What are the key properties of (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-2-tert-butyl-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 67990370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).