1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone

C19H28N4O — CID 95285724

IUPAC1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
SMILESCc1ncc2c(n1)CN(CC(=O)N1CCC[C@H]3CCCC[C@@H]31)CC2
InChIInChI=1S/C19H28N4O/c1-14-20-11-16-8-10-22(12-17(16)21-14)13-19(24)23-9-4-6-15-5-2-3-7-18(15)23/h11,15,18H,2-10,12-13H2,1H3/t15-,18+/m1/s1
InChIKeyNENKWJCEDCFNHM-QAPCUYQASA-N
MW328.46 g/mol
LogP2.32
Rot. Bonds2

About 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone (PubChem CID 95285724) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
PubChem CID95285724
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
SMILESCc1ncc2c(n1)CN(CC(=O)N1CCC[C@H]3CCCC[C@@H]31)CC2
InChIInChI=1S/C19H28N4O/c1-14-20-11-16-8-10-22(12-17(16)21-14)13-19(24)23-9-4-6-15-5-2-3-7-18(15)23/h11,15,18H,2-10,12-13H2,1H3/t15-,18+/m1/s1
InChIKeyNENKWJCEDCFNHM-QAPCUYQASA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
The IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone (CID 95285724) is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
The canonical SMILES for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone is Cc1ncc2c(n1)CN(CC(=O)N1CCC[C@H]3CCCC[C@@H]31)CC2.
What is the InChIKey of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
The InChIKey is NENKWJCEDCFNHM-QAPCUYQASA-N. The full InChI is InChI=1S/C19H28N4O/c1-14-20-11-16-8-10-22(12-17(16)21-14)13-19(24)23-9-4-6-15-5-2-3-7-18(15)23/h11,15,18H,2-10,12-13H2,1H3/t15-,18+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone has a molecular weight of 328.46 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone is sourced from PubChem (CID 95285724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).