3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea

C26H41N5O2 — CID 118483961

IUPAC3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)N[C@H]1C[C@@H]2CC(=O)C(=CN(C)C)C[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C26H41N5O2/c1-6-30(13-12-28(2)3)26(33)27-23-14-21-16-25(32)22(18-29(4)5)15-24(21)31(19-23)17-20-10-8-7-9-11-20/h7-11,18,21,23-24H,6,12-17,19H2,1-5H3,(H,27,33)/t21-,23+,24-/m1/s1
InChIKeyRAJOWHHESZJKEM-YFNKSVMNSA-N
MW455.65 g/mol
LogP2.65
Rot. Bonds8

About 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea

3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea (PubChem CID 118483961) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea.

Molecular Properties

Compound Name3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
PubChem CID118483961
Molecular FormulaC26H41N5O2
Molecular Weight455.65 g/mol
Exact Mass455.33
IUPAC Name3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)N[C@H]1C[C@@H]2CC(=O)C(=CN(C)C)C[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C26H41N5O2/c1-6-30(13-12-28(2)3)26(33)27-23-14-21-16-25(32)22(18-29(4)5)15-24(21)31(19-23)17-20-10-8-7-9-11-20/h7-11,18,21,23-24H,6,12-17,19H2,1-5H3,(H,27,33)/t21-,23+,24-/m1/s1
InChIKeyRAJOWHHESZJKEM-YFNKSVMNSA-N
XLogP2.65
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 144644437
2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
CID 159760014
3-[(3'S,4'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 144644570
3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 90224165
1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
CID 70585087
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
3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 118430777
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
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1,1-dipropylurea
CID 108876584
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
1-ethyl-1-(2-hydroxyethyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513218
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The IUPAC name of 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea (CID 118483961) is 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea.
What is the SMILES notation for 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The canonical SMILES for 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea is CCN(CCN(C)C)C(=O)N[C@H]1C[C@@H]2CC(=O)C(=CN(C)C)C[C@H]2N(Cc2ccccc2)C1.
What is the InChIKey of 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The InChIKey is RAJOWHHESZJKEM-YFNKSVMNSA-N. The full InChI is InChI=1S/C26H41N5O2/c1-6-30(13-12-28(2)3)26(33)27-23-14-21-16-25(32)22(18-29(4)5)15-24(21)31(19-23)17-20-10-8-7-9-11-20/h7-11,18,21,23-24H,6,12-17,19H2,1-5H3,(H,27,33)/t21-,23+,24-/m1/s1.
What are the key properties of 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea has a molecular weight of 455.65 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea is sourced from PubChem (CID 118483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).