(13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C21H22BrNO5 — CID 139216219

IUPAC(13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3c(cc(OC)c(OC)c3Br)C(=O)N1CC2
InChIInChI=1S/C21H22BrNO5/c1-25-16-7-11-5-6-23-15(12(11)9-17(16)26-2)8-13-14(21(23)24)10-18(27-3)20(28-4)19(13)22/h7,9-10,15H,5-6,8H2,1-4H3/t15-/m0/s1
InChIKeyWAJJMIDWTLVCCQ-HNNXBMFYSA-N
MW448.31 g/mol
LogP3.78
Rot. Bonds4

About (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 139216219) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name(13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID139216219
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name(13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3c(cc(OC)c(OC)c3Br)C(=O)N1CC2
InChIInChI=1S/C21H22BrNO5/c1-25-16-7-11-5-6-23-15(12(11)9-17(16)26-2)8-13-14(21(23)24)10-18(27-3)20(28-4)19(13)22/h7,9-10,15H,5-6,8H2,1-4H3/t15-/m0/s1
InChIKeyWAJJMIDWTLVCCQ-HNNXBMFYSA-N
XLogP3.78
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 139216219) is (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)[C@@H]1Cc3c(cc(OC)c(OC)c3Br)C(=O)N1CC2.
What is the InChIKey of (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is WAJJMIDWTLVCCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-25-16-7-11-5-6-23-15(12(11)9-17(16)26-2)8-13-14(21(23)24)10-18(27-3)20(28-4)19(13)22/h7,9-10,15H,5-6,8H2,1-4H3/t15-/m0/s1.
What are the key properties of (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
(13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 448.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 139216219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).