(6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C18H21N3O2 — CID 57385161

IUPAC(6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C18H21N3O2/c1-10-20-14-12(16(23)21(10)5)6-7-13-17(2,3)15(22)11(9-19)8-18(13,14)4/h8,13H,6-7H2,1-5H3/t13-,18-/m0/s1
InChIKeyCKZFMTFBRKGPLN-UGSOOPFHSA-N
MW311.39 g/mol
LogP1.97
Rot. Bonds

About (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 57385161) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID57385161
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C18H21N3O2/c1-10-20-14-12(16(23)21(10)5)6-7-13-17(2,3)15(22)11(9-19)8-18(13,14)4/h8,13H,6-7H2,1-5H3/t13-,18-/m0/s1
InChIKeyCKZFMTFBRKGPLN-UGSOOPFHSA-N
XLogP1.97
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[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 (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 57385161) is (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is Cc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is CKZFMTFBRKGPLN-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-10-20-14-12(16(23)21(10)5)6-7-13-17(2,3)15(22)11(9-19)8-18(13,14)4/h8,13H,6-7H2,1-5H3/t13-,18-/m0/s1.
What are the key properties of (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 57385161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).