[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea

C22H28N4O4 — CID 162964799

IUPAC[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
SMILESCOc1cc2c(cc1OC)[C@H]1CC(=NNC(N)=O)C3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C22H28N4O4/c1-22(2)10-16-20(17(27)11-22)14(24-25-21(23)28)9-15-13-8-19(30-4)18(29-3)7-12(13)5-6-26(15)16/h7-8,15H,5-6,9-11H2,1-4H3,(H3,23,25,28)/t15-/m1/s1
InChIKeySXHUCIYBPDRDFT-OAHLLOKOSA-N
MW412.49 g/mol
LogP2.67
Rot. Bonds3

About [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea

[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea (PubChem CID 162964799) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea.

Molecular Properties

Compound Name[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
PubChem CID162964799
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
SMILESCOc1cc2c(cc1OC)[C@H]1CC(=NNC(N)=O)C3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C22H28N4O4/c1-22(2)10-16-20(17(27)11-22)14(24-25-21(23)28)9-15-13-8-19(30-4)18(29-3)7-12(13)5-6-26(15)16/h7-8,15H,5-6,9-11H2,1-4H3,(H3,23,25,28)/t15-/m1/s1
InChIKeySXHUCIYBPDRDFT-OAHLLOKOSA-N
XLogP2.67
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea with MolForge

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Related Compounds

(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one
CID 171154009
[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
CID 7076852
9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3703210
13,14-dimethoxy-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 15895736
[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
CID 6546115
[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea
CID 99643481
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
(11bS)-9,10-dimethoxy-3-methyl-1,2,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-one
CID 95560155
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
1,1-diethyl-8,9-dimethoxy-6,10b-dihydro-5H-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 45122530

Frequently Asked Questions

What is the IUPAC name of [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
The IUPAC name of [[(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) is [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea.
What is the SMILES notation for [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
The canonical SMILES for [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea is COc1cc2c(cc1OC)[C@H]1CC(=NNC(N)=O)C3=C(CC(C)(C)CC3=O)N1CC2.
What is the InChIKey of [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
The InChIKey is SXHUCIYBPDRDFT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2)10-16-20(17(27)11-22)14(24-25-21(23)28)9-15-13-8-19(30-4)18(29-3)7-12(13)5-6-26(15)16/h7-8,15H,5-6,9-11H2,1-4H3,(H3,23,25,28)/t15-/m1/s1.
What are the key properties of [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea?
[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea has a molecular weight of 412.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea is sourced from PubChem (CID 162964799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).