(6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C17H20N4O — CID 67990344

IUPAC(6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCNc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C17H20N4O/c1-9-13-6-5-12-15(20-10(2)21-16(12)19-4)17(13,3)7-11(8-18)14(9)22/h7,9,13H,5-6H2,1-4H3,(H,19,20,21)/t9-,13-,17-/m0/s1
InChIKeyCZHBXISOUBWIGX-YHYSRRTLSA-N
MW296.37 g/mol
LogP2.32
Rot. Bonds1

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

(6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 67990344) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID67990344
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCNc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C17H20N4O/c1-9-13-6-5-12-15(20-10(2)21-16(12)19-4)17(13,3)7-11(8-18)14(9)22/h7,9,13H,5-6H2,1-4H3,(H,19,20,21)/t9-,13-,17-/m0/s1
InChIKeyCZHBXISOUBWIGX-YHYSRRTLSA-N
XLogP2.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 67990344) is (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CNc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is CZHBXISOUBWIGX-YHYSRRTLSA-N. The full InChI is InChI=1S/C17H20N4O/c1-9-13-6-5-12-15(20-10(2)21-16(12)19-4)17(13,3)7-11(8-18)14(9)22/h7,9,13H,5-6H2,1-4H3,(H,19,20,21)/t9-,13-,17-/m0/s1.
What are the key properties of (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-2,7,10a-trimethyl-4-(methylamino)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 67990344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).