(9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline

C12H16N2 — CID 89116853

IUPAC(9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline
SMILESc1ncc2c(n1)C[C@@H]1CCCCC1C2
InChIInChI=1S/C12H16N2/c1-2-4-10-6-12-11(5-9(10)3-1)7-13-8-14-12/h7-10H,1-6H2/t9?,10-/m0/s1
InChIKeyQYGTYEIASCDTMI-AXDSSHIGSA-N
MW188.27 g/mol
LogP2.38
Rot. Bonds

About (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline

(9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline (PubChem CID 89116853) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline.

Molecular Properties

Compound Name(9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline
PubChem CID89116853
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline
SMILESc1ncc2c(n1)C[C@@H]1CCCCC1C2
InChIInChI=1S/C12H16N2/c1-2-4-10-6-12-11(5-9(10)3-1)7-13-8-14-12/h7-10H,1-6H2/t9?,10-/m0/s1
InChIKeyQYGTYEIASCDTMI-AXDSSHIGSA-N
XLogP2.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-propan-2-yl-5,6,7,8-tetrahydroquinazoline
CID 153295607
5,6,7,8-tetrahydroquinazoline-7-carboxylic acid
CID 83816750
6-(2-methylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 170260134
N-(5,6,7,8-tetrahydroquinazolin-6-ylmethyl)cyclopropanamine
CID 81424264
6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidine-6-carboxylic acid
CID 119053687
N-(5,6,7,8-tetrahydroquinazolin-6-ylmethyl)propan-1-amine
CID 81425753
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 95291946
6-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 59332229
(6aS,10aS)-5,6,6a,7,8,9,10,10a-octahydropyrimido[5,4-c]quinoline
CID 125451162
5,7-dihydrocyclopenta[d]pyrimidin-6-one
CID 158368884
6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
CID 67414259
6-hydroxy-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 175171276

Frequently Asked Questions

What is the IUPAC name of (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline?
The IUPAC name of (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline (CID 89116853) is (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline.
What is the SMILES notation for (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline?
The canonical SMILES for (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline is c1ncc2c(n1)C[C@@H]1CCCCC1C2.
What is the InChIKey of (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline?
The InChIKey is QYGTYEIASCDTMI-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-10-6-12-11(5-9(10)3-1)7-13-8-14-12/h7-10H,1-6H2/t9?,10-/m0/s1.
What are the key properties of (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline?
(9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline has a molecular weight of 188.27 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazoline is sourced from PubChem (CID 89116853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).