3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea

C22H42N4O3 — CID 90224090

IUPAC3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C22H42N4O3/c1-5-10-26-17-19(15-18-16-20(27)8-9-21(18)26)23-22(28)25(6-2)13-12-24(3)11-7-14-29-4/h18-19,21H,5-17H2,1-4H3,(H,23,28)/t18-,19+,21-/m1/s1
InChIKeyQRAHQINJHSSQNL-SVFBPWRDSA-N
MW410.60 g/mol
LogP2.21
Rot. Bonds11

About 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea

3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea (PubChem CID 90224090) has the molecular formula C22H42N4O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea.

Molecular Properties

Compound Name3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
PubChem CID90224090
Molecular FormulaC22H42N4O3
Molecular Weight410.60 g/mol
Exact Mass410.33
IUPAC Name3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C22H42N4O3/c1-5-10-26-17-19(15-18-16-20(27)8-9-21(18)26)23-22(28)25(6-2)13-12-24(3)11-7-14-29-4/h18-19,21H,5-17H2,1-4H3,(H,23,28)/t18-,19+,21-/m1/s1
InChIKeyQRAHQINJHSSQNL-SVFBPWRDSA-N
XLogP2.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
The IUPAC name of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea (CID 90224090) is 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea.
What is the SMILES notation for 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
The canonical SMILES for 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea is CCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2CC(=O)CC[C@H]21.
What is the InChIKey of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
The InChIKey is QRAHQINJHSSQNL-SVFBPWRDSA-N. The full InChI is InChI=1S/C22H42N4O3/c1-5-10-26-17-19(15-18-16-20(27)8-9-21(18)26)23-22(28)25(6-2)13-12-24(3)11-7-14-29-4/h18-19,21H,5-17H2,1-4H3,(H,23,28)/t18-,19+,21-/m1/s1.
What are the key properties of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea has a molecular weight of 410.60 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea is sourced from PubChem (CID 90224090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).