9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol

C22H25NO4 — CID 10666657

IUPAC9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol
SMILESCOc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(C(C)C)CC4)cc1O
InChIInChI=1S/C22H25NO4/c1-12(2)23-8-7-14-15-6-5-13-9-18(24)19(26-3)10-16(13)20(15)22(27-4)21(25)17(14)11-23/h5-6,9-10,12,24-25H,7-8,11H2,1-4H3
InChIKeyAWJWBWOWUNPLTO-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.19
Rot. Bonds3

About 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol

9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol (PubChem CID 10666657) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol.

Molecular Properties

Compound Name9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol
PubChem CID10666657
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol
SMILESCOc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(C(C)C)CC4)cc1O
InChIInChI=1S/C22H25NO4/c1-12(2)23-8-7-14-15-6-5-13-9-18(24)19(26-3)10-16(13)20(15)22(27-4)21(25)17(14)11-23/h5-6,9-10,12,24-25H,7-8,11H2,1-4H3
InChIKeyAWJWBWOWUNPLTO-UHFFFAOYSA-N
XLogP4.19
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
The IUPAC name of 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol (CID 10666657) is 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol.
What is the SMILES notation for 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
The canonical SMILES for 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol is COc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(C(C)C)CC4)cc1O.
What is the InChIKey of 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
The InChIKey is AWJWBWOWUNPLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-12(2)23-8-7-14-15-6-5-13-9-18(24)19(26-3)10-16(13)20(15)22(27-4)21(25)17(14)11-23/h5-6,9-10,12,24-25H,7-8,11H2,1-4H3.
What are the key properties of 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol has a molecular weight of 367.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-dimethoxy-2-propan-2-yl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol is sourced from PubChem (CID 10666657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).