3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea

C21H29N5O — CID 119072487

IUPAC3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea
SMILESCN(Cc1cnc2ccccc2n1)C(=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H29N5O/c1-25(15-17-14-22-18-8-2-3-9-19(18)24-17)21(27)23-13-16-7-6-12-26-11-5-4-10-20(16)26/h2-3,8-9,14,16,20H,4-7,10-13,15H2,1H3,(H,23,27)/t16-,20+/m0/s1
InChIKeyATAIBSXGZPREPZ-OXJNMPFZSA-N
MW367.50 g/mol
LogP3.04
Rot. Bonds4

About 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea

3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea (PubChem CID 119072487) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea
PubChem CID119072487
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea
SMILESCN(Cc1cnc2ccccc2n1)C(=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H29N5O/c1-25(15-17-14-22-18-8-2-3-9-19(18)24-17)21(27)23-13-16-7-6-12-26-11-5-4-10-20(16)26/h2-3,8-9,14,16,20H,4-7,10-13,15H2,1H3,(H,23,27)/t16-,20+/m0/s1
InChIKeyATAIBSXGZPREPZ-OXJNMPFZSA-N
XLogP3.04
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea 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

1-cyclopentyl-N-methyl-5-oxo-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 70738906
(3R,5S)-N-methyl-5-(pyrrolidine-1-carbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
CID 72862355
(3S)-1-(2-methoxyacetyl)-N-methyl-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
CID 97208184
3-(2,3-dimethylbutan-2-yl)-1-methyl-1-(quinoxalin-2-ylmethyl)urea
CID 131903776
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903
N-cyclohexyl-2-[methyl(quinoxalin-2-ylmethyl)amino]propanamide
CID 91830643
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 100906249
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 162888966
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 163091626
N-methyl-5-(oxolan-2-yl)-N-(quinoxalin-2-ylmethyl)thiophene-2-carboxamide
CID 72890369
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]cyclohexanecarboxamide
CID 71277091

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea?
The IUPAC name of 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea (CID 119072487) is 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea.
What is the SMILES notation for 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea?
The canonical SMILES for 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea is CN(Cc1cnc2ccccc2n1)C(=O)NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea?
The InChIKey is ATAIBSXGZPREPZ-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H29N5O/c1-25(15-17-14-22-18-8-2-3-9-19(18)24-17)21(27)23-13-16-7-6-12-26-11-5-4-10-20(16)26/h2-3,8-9,14,16,20H,4-7,10-13,15H2,1H3,(H,23,27)/t16-,20+/m0/s1.
What are the key properties of 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea?
3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea has a molecular weight of 367.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-1-(quinoxalin-2-ylmethyl)urea is sourced from PubChem (CID 119072487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).