3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea

C21H40N4O2 — CID 90224199

IUPAC3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(CC)CC)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C21H40N4O2/c1-5-11-25-16-18(14-17-15-19(26)9-10-20(17)25)22-21(27)24(8-4)13-12-23(6-2)7-3/h17-18,20H,5-16H2,1-4H3,(H,22,27)/t17-,18+,20-/m1/s1
InChIKeyLULUEDJLXWVMFQ-WSTZPKSXSA-N
MW380.58 g/mol
LogP2.58
Rot. Bonds9

About 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea

3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea (PubChem CID 90224199) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 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-[2-(diethylamino)ethyl]-1-ethylurea.

Molecular Properties

Compound Name3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea
PubChem CID90224199
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Name3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(CC)CC)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C21H40N4O2/c1-5-11-25-16-18(14-17-15-19(26)9-10-20(17)25)22-21(27)24(8-4)13-12-23(6-2)7-3/h17-18,20H,5-16H2,1-4H3,(H,22,27)/t17-,18+,20-/m1/s1
InChIKeyLULUEDJLXWVMFQ-WSTZPKSXSA-N
XLogP2.58
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea 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-[2-(diethylamino)ethyl]-1-ethylurea?
The IUPAC name of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea (CID 90224199) is 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea.
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-[2-(diethylamino)ethyl]-1-ethylurea?
The canonical SMILES for 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea is CCCN1C[C@@H](NC(=O)N(CC)CCN(CC)CC)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-[2-(diethylamino)ethyl]-1-ethylurea?
The InChIKey is LULUEDJLXWVMFQ-WSTZPKSXSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-5-11-25-16-18(14-17-15-19(26)9-10-20(17)25)22-21(27)24(8-4)13-12-23(6-2)7-3/h17-18,20H,5-16H2,1-4H3,(H,22,27)/t17-,18+,20-/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-[2-(diethylamino)ethyl]-1-ethylurea?
3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea has a molecular weight of 380.58 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(diethylamino)ethyl]-1-ethylurea is sourced from PubChem (CID 90224199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).