5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol

C22H30Cl2N2O5 — CID 143741044

IUPAC5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol
SMILESC=C(CCCc1ccc(OC)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.CO.CO
InChIInChI=1S/C20H22Cl2N2O3.2CH4O/c1-12(4-3-5-13-6-7-14(27-2)10-23-13)24-9-8-15-16(11-24)18(22)20(26)19(25)17(15)21;2*1-2/h6-7,10,25-26H,1,3-5,8-9,11H2,2H3;2*2H,1H3
InChIKeyQJHNKFXKMWFGQS-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.92
Rot. Bonds6

About 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol

5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol (PubChem CID 143741044) has the molecular formula C22H30Cl2N2O5 and a molecular weight of 473.40 g/mol. Its IUPAC name is 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol.

Molecular Properties

Compound Name5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol
PubChem CID143741044
Molecular FormulaC22H30Cl2N2O5
Molecular Weight473.40 g/mol
Exact Mass472.15
IUPAC Name5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol
SMILESC=C(CCCc1ccc(OC)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.CO.CO
InChIInChI=1S/C20H22Cl2N2O3.2CH4O/c1-12(4-3-5-13-6-7-14(27-2)10-23-13)24-9-8-15-16(11-24)18(22)20(26)19(25)17(15)21;2*1-2/h6-7,10,25-26H,1,3-5,8-9,11H2,2H3;2*2H,1H3
InChIKeyQJHNKFXKMWFGQS-UHFFFAOYSA-N
XLogP3.92
TPSA106.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol?
The IUPAC name of 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol (CID 143741044) is 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol.
What is the SMILES notation for 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol?
The canonical SMILES for 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol is C=C(CCCc1ccc(OC)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.CO.CO.
What is the InChIKey of 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol?
The InChIKey is QJHNKFXKMWFGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3.2CH4O/c1-12(4-3-5-13-6-7-14(27-2)10-23-13)24-9-8-15-16(11-24)18(22)20(26)19(25)17(15)21;2*1-2/h6-7,10,25-26H,1,3-5,8-9,11H2,2H3;2*2H,1H3.
What are the key properties of 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol?
5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol has a molecular weight of 473.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol is sourced from PubChem (CID 143741044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).