(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline

C22H29NO4 — CID 25164508

IUPAC(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1ccc2c(c1OC)CN1CCC3=CC(OC)C(OC)C=C3[C@H]1[C@H]2C
InChIInChI=1S/C22H29NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,19-21H,8-9,12H2,1-5H3/t13-,19?,20?,21+/m0/s1
InChIKeyQLMZXSFNZRRYGE-ZNZFDGANSA-N
MW371.48 g/mol
LogP3.29
Rot. Bonds4

About (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline

(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline (PubChem CID 25164508) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline
PubChem CID25164508
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1ccc2c(c1OC)CN1CCC3=CC(OC)C(OC)C=C3[C@H]1[C@H]2C
InChIInChI=1S/C22H29NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,19-21H,8-9,12H2,1-5H3/t13-,19?,20?,21+/m0/s1
InChIKeyQLMZXSFNZRRYGE-ZNZFDGANSA-N
XLogP3.29
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline (CID 25164508) is (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline is COc1ccc2c(c1OC)CN1CCC3=CC(OC)C(OC)C=C3[C@H]1[C@H]2C.
What is the InChIKey of (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is QLMZXSFNZRRYGE-ZNZFDGANSA-N. The full InChI is InChI=1S/C22H29NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,19-21H,8-9,12H2,1-5H3/t13-,19?,20?,21+/m0/s1.
What are the key properties of (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline?
(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 371.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 25164508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).