(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C21H27N3O2 — CID 67990354

IUPAC(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C21H27N3O2/c1-7-26-18-14-8-9-15-12(2)16(25)13(11-22)10-21(15,6)17(14)23-19(24-18)20(3,4)5/h10,12,15H,7-9H2,1-6H3/t12-,15-,21-/m0/s1
InChIKeyLJSYSOMJPNEPOX-QOKQMOMRSA-N
MW353.47 g/mol
LogP3.66
Rot. Bonds2

About (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 67990354) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID67990354
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C21H27N3O2/c1-7-26-18-14-8-9-15-12(2)16(25)13(11-22)10-21(15,6)17(14)23-19(24-18)20(3,4)5/h10,12,15H,7-9H2,1-6H3/t12-,15-,21-/m0/s1
InChIKeyLJSYSOMJPNEPOX-QOKQMOMRSA-N
XLogP3.66
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 67990354) is (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is LJSYSOMJPNEPOX-QOKQMOMRSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-7-26-18-14-8-9-15-12(2)16(25)13(11-22)10-21(15,6)17(14)23-19(24-18)20(3,4)5/h10,12,15H,7-9H2,1-6H3/t12-,15-,21-/m0/s1.
What are the key properties of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 353.47 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 67990354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).