[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea

C18H20N4O2 — CID 6546115

IUPAC[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
SMILESNC(=O)N/N=C1/C[C@H]2c3ccccc3CCN2C2=C1C(=O)CCC2
InChIInChI=1S/C18H20N4O2/c19-18(24)21-20-13-10-15-12-5-2-1-4-11(12)8-9-22(15)14-6-3-7-16(23)17(13)14/h1-2,4-5,15H,3,6-10H2,(H3,19,21,24)/b20-13-/t15-/m0/s1
InChIKeyGRBGPQJLOIFVKS-HYTQYMIGSA-N
MW324.38 g/mol
LogP2.02
Rot. Bonds1

About [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea

[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea (PubChem CID 6546115) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
PubChem CID6546115
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
SMILESNC(=O)N/N=C1/C[C@H]2c3ccccc3CCN2C2=C1C(=O)CCC2
InChIInChI=1S/C18H20N4O2/c19-18(24)21-20-13-10-15-12-5-2-1-4-11(12)8-9-22(15)14-6-3-7-16(23)17(13)14/h1-2,4-5,15H,3,6-10H2,(H3,19,21,24)/b20-13-/t15-/m0/s1
InChIKeyGRBGPQJLOIFVKS-HYTQYMIGSA-N
XLogP2.02
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea with MolForge

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Related Compounds

13-hydroxyimino-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3828929
[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
CID 7076852
(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
CID 52993234
[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
CID 162964799
2,3,4,6,7,11b,12,13-octahydroisoquinolino[2,1-a]quinolin-1-one
CID 23265389
[(E)-(1-methyl-3,4-dihydro-1H-naphthalen-2-ylidene)amino]urea
CID 121000811
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 15895735
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-cyclopentylacetamide
CID 63947796

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
The IUPAC name of [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea (CID 6546115) is [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
The canonical SMILES for [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea is NC(=O)N/N=C1/C[C@H]2c3ccccc3CCN2C2=C1C(=O)CCC2.
What is the InChIKey of [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
The InChIKey is GRBGPQJLOIFVKS-HYTQYMIGSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-18(24)21-20-13-10-15-12-5-2-1-4-11(12)8-9-22(15)14-6-3-7-16(23)17(13)14/h1-2,4-5,15H,3,6-10H2,(H3,19,21,24)/b20-13-/t15-/m0/s1.
What are the key properties of [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea has a molecular weight of 324.38 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea is sourced from PubChem (CID 6546115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).