5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione

C18H28N4O3 — CID 11931412

IUPAC5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CN2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-2-9-22-16(19)15(17(24)20-18(22)25)14(23)11-21-10-5-7-12-6-3-4-8-13(12)21/h12-13H,2-11,19H2,1H3,(H,20,24,25)/t12-,13+/m1/s1
InChIKeyYOQYIVCBJHNJAE-OLZOCXBDSA-N
MW348.45 g/mol
LogP1.37
Rot. Bonds5

About 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione

5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione (PubChem CID 11931412) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione
PubChem CID11931412
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CN2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-2-9-22-16(19)15(17(24)20-18(22)25)14(23)11-21-10-5-7-12-6-3-4-8-13(12)21/h12-13H,2-11,19H2,1H3,(H,20,24,25)/t12-,13+/m1/s1
InChIKeyYOQYIVCBJHNJAE-OLZOCXBDSA-N
XLogP1.37
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione 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 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione (CID 11931412) is 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CN2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]c1=O.
What is the InChIKey of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione?
The InChIKey is YOQYIVCBJHNJAE-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-2-9-22-16(19)15(17(24)20-18(22)25)14(23)11-21-10-5-7-12-6-3-4-8-13(12)21/h12-13H,2-11,19H2,1H3,(H,20,24,25)/t12-,13+/m1/s1.
What are the key properties of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione?
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione has a molecular weight of 348.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 11931412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).