3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea

C21H38N4O2 — CID 126657870

IUPAC3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea
SMILESC=C1C[C@@H]2[C@@H](CC1=O)C[C@H](NC(=O)N(C)CCN(CC)CC)CN2CCC
InChIInChI=1S/C21H38N4O2/c1-6-9-25-15-18(13-17-14-20(26)16(4)12-19(17)25)22-21(27)23(5)10-11-24(7-2)8-3/h17-19H,4,6-15H2,1-3,5H3,(H,22,27)/t17-,18+,19-/m1/s1
InChIKeyZFMSEPKQEKQUQT-CEXWTWQISA-N
MW378.56 g/mol
LogP2.36
Rot. Bonds8

About 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea

3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea (PubChem CID 126657870) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea
PubChem CID126657870
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea
SMILESC=C1C[C@@H]2[C@@H](CC1=O)C[C@H](NC(=O)N(C)CCN(CC)CC)CN2CCC
InChIInChI=1S/C21H38N4O2/c1-6-9-25-15-18(13-17-14-20(26)16(4)12-19(17)25)22-21(27)23(5)10-11-24(7-2)8-3/h17-19H,4,6-15H2,1-3,5H3,(H,22,27)/t17-,18+,19-/m1/s1
InChIKeyZFMSEPKQEKQUQT-CEXWTWQISA-N
XLogP2.36
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea?
The IUPAC name of 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea (CID 126657870) is 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea.
What is the SMILES notation for 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea?
The canonical SMILES for 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea is C=C1C[C@@H]2[C@@H](CC1=O)C[C@H](NC(=O)N(C)CCN(CC)CC)CN2CCC.
What is the InChIKey of 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea?
The InChIKey is ZFMSEPKQEKQUQT-CEXWTWQISA-N. The full InChI is InChI=1S/C21H38N4O2/c1-6-9-25-15-18(13-17-14-20(26)16(4)12-19(17)25)22-21(27)23(5)10-11-24(7-2)8-3/h17-19H,4,6-15H2,1-3,5H3,(H,22,27)/t17-,18+,19-/m1/s1.
What are the key properties of 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea?
3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea has a molecular weight of 378.56 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-methylurea is sourced from PubChem (CID 126657870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).