(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride

C25H32ClNO4 — CID 154940670

IUPAC(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC1CCCC1)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2.Cl
InChIInChI=1S/C25H31NO4.ClH/c1-27-22-9-8-16-12-21-19-14-24(30-18-6-4-5-7-18)23(28-2)13-17(19)10-11-26(21)15-20(16)25(22)29-3;/h8-9,13-14,18,21H,4-7,10-12,15H2,1-3H3;1H/t21-;/m0./s1
InChIKeyOKEWVXUJLGSMRW-BOXHHOBZSA-N
MW445.99 g/mol
LogP5.11
Rot. Bonds5

About (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride

(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride (PubChem CID 154940670) has the molecular formula C25H32ClNO4 and a molecular weight of 445.99 g/mol. Its IUPAC name is (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride
PubChem CID154940670
Molecular FormulaC25H32ClNO4
Molecular Weight445.99 g/mol
Exact Mass445.20
IUPAC Name(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC1CCCC1)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2.Cl
InChIInChI=1S/C25H31NO4.ClH/c1-27-22-9-8-16-12-21-19-14-24(30-18-6-4-5-7-18)23(28-2)13-17(19)10-11-26(21)15-20(16)25(22)29-3;/h8-9,13-14,18,21H,4-7,10-12,15H2,1-3H3;1H/t21-;/m0./s1
InChIKeyOKEWVXUJLGSMRW-BOXHHOBZSA-N
XLogP5.11
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride with MolForge

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Related Compounds

2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
2,3,9,10-tetrakis(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731866
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
CID 164619697
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol;(13aS)-2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;molecular iodine;trideuterio(iodo)methane
CID 159510449
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
CID 164617470
(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde
CID 155051488
(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 10738745

Frequently Asked Questions

What is the IUPAC name of (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride?
The IUPAC name of (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride (CID 154940670) is (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride.
What is the SMILES notation for (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride?
The canonical SMILES for (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride is COc1cc2c(cc1OC1CCCC1)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2.Cl.
What is the InChIKey of (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride?
The InChIKey is OKEWVXUJLGSMRW-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H31NO4.ClH/c1-27-22-9-8-16-12-21-19-14-24(30-18-6-4-5-7-18)23(28-2)13-17(19)10-11-26(21)15-20(16)25(22)29-3;/h8-9,13-14,18,21H,4-7,10-12,15H2,1-3H3;1H/t21-;/m0./s1.
What are the key properties of (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride?
(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride is sourced from PubChem (CID 154940670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).