(13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline

C22H35NO4 — CID 24868399

IUPAC(13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline
SMILESCOC1=C(OC)C2=C(CC1)[C@H](C)[C@@H]1C3CC(OC)C(OC)CC3CCN1C2
InChIInChI=1S/C22H35NO4/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/h13-14,16,19-21H,6-12H2,1-5H3/t13-,14?,16?,19?,20?,21+/m0/s1
InChIKeyKSRGCJMQANHKLD-IUACCJTHSA-N
MW377.53 g/mol
LogP3.36
Rot. Bonds4

About (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline

(13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline (PubChem CID 24868399) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name(13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline
PubChem CID24868399
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline
SMILESCOC1=C(OC)C2=C(CC1)[C@H](C)[C@@H]1C3CC(OC)C(OC)CC3CCN1C2
InChIInChI=1S/C22H35NO4/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/h13-14,16,19-21H,6-12H2,1-5H3/t13-,14?,16?,19?,20?,21+/m0/s1
InChIKeyKSRGCJMQANHKLD-IUACCJTHSA-N
XLogP3.36
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline (CID 24868399) is (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline is COC1=C(OC)C2=C(CC1)[C@H](C)[C@@H]1C3CC(OC)C(OC)CC3CCN1C2.
What is the InChIKey of (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is KSRGCJMQANHKLD-IUACCJTHSA-N. The full InChI is InChI=1S/C22H35NO4/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/h13-14,16,19-21H,6-12H2,1-5H3/t13-,14?,16?,19?,20?,21+/m0/s1.
What are the key properties of (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline?
(13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 377.53 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 24868399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).