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

C24H36N4O2 — CID 126657999

IUPAC3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-methyl-1-[2-(N-methylanilino)ethyl]urea
SMILESC=C1C[C@@H]2[C@@H](CC1=O)C[C@H](NC(=O)N(C)CCN(C)c1ccccc1)CN2CCC
InChIInChI=1S/C24H36N4O2/c1-5-11-28-17-20(15-19-16-23(29)18(2)14-22(19)28)25-24(30)27(4)13-12-26(3)21-9-7-6-8-10-21/h6-10,19-20,22H,2,5,11-17H2,1,3-4H3,(H,25,30)/t19-,20+,22-/m1/s1
InChIKeyHGSYSAIVSKMXMJ-RZUBCFFCSA-N
MW412.58 g/mol
LogP3.15
Rot. Bonds7

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

3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-methyl-1-[2-(N-methylanilino)ethyl]urea (PubChem CID 126657999) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 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-methyl-1-[2-(N-methylanilino)ethyl]urea.

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-methyl-1-[2-(N-methylanilino)ethyl]urea
PubChem CID126657999
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-methyl-1-[2-(N-methylanilino)ethyl]urea
SMILESC=C1C[C@@H]2[C@@H](CC1=O)C[C@H](NC(=O)N(C)CCN(C)c1ccccc1)CN2CCC
InChIInChI=1S/C24H36N4O2/c1-5-11-28-17-20(15-19-16-23(29)18(2)14-22(19)28)25-24(30)27(4)13-12-26(3)21-9-7-6-8-10-21/h6-10,19-20,22H,2,5,11-17H2,1,3-4H3,(H,25,30)/t19-,20+,22-/m1/s1
InChIKeyHGSYSAIVSKMXMJ-RZUBCFFCSA-N
XLogP3.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methyl-1-[2-(N-methylanilino)ethyl]urea?
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-methyl-1-[2-(N-methylanilino)ethyl]urea (CID 126657999) is 3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-methyl-1-[2-(N-methylanilino)ethyl]urea.
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-methyl-1-[2-(N-methylanilino)ethyl]urea?
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-methyl-1-[2-(N-methylanilino)ethyl]urea is C=C1C[C@@H]2[C@@H](CC1=O)C[C@H](NC(=O)N(C)CCN(C)c1ccccc1)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-methyl-1-[2-(N-methylanilino)ethyl]urea?
The InChIKey is HGSYSAIVSKMXMJ-RZUBCFFCSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-5-11-28-17-20(15-19-16-23(29)18(2)14-22(19)28)25-24(30)27(4)13-12-26(3)21-9-7-6-8-10-21/h6-10,19-20,22H,2,5,11-17H2,1,3-4H3,(H,25,30)/t19-,20+,22-/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-methyl-1-[2-(N-methylanilino)ethyl]urea?
3-[(3S,4aR,8aR)-7-methylidene-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-methyl-1-[2-(N-methylanilino)ethyl]urea has a molecular weight of 412.58 g/mol, XLogP of 3.15, 7 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-methyl-1-[2-(N-methylanilino)ethyl]urea is sourced from PubChem (CID 126657999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).