7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

C26H29N3O5 — CID 23757326

IUPAC7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN(Cc1ccc([N+](=O)[O-])o1)C2c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C26H29N3O5/c1-33-24-15-22-20(14-23(24)30)10-13-28(17-21-8-9-25(34-21)29(31)32)26(22)19-6-4-18(5-7-19)16-27-11-2-3-12-27/h4-9,14-15,26,30H,2-3,10-13,16-17H2,1H3
InChIKeyDUWFUYHZDSQQST-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.65
Rot. Bonds7

About 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 23757326) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID23757326
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN(Cc1ccc([N+](=O)[O-])o1)C2c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C26H29N3O5/c1-33-24-15-22-20(14-23(24)30)10-13-28(17-21-8-9-25(34-21)29(31)32)26(22)19-6-4-18(5-7-19)16-27-11-2-3-12-27/h4-9,14-15,26,30H,2-3,10-13,16-17H2,1H3
InChIKeyDUWFUYHZDSQQST-UHFFFAOYSA-N
XLogP4.65
TPSA92.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 23757326) is 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is COc1cc2c(cc1O)CCN(Cc1ccc([N+](=O)[O-])o1)C2c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is DUWFUYHZDSQQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-33-24-15-22-20(14-23(24)30)10-13-28(17-21-8-9-25(34-21)29(31)32)26(22)19-6-4-18(5-7-19)16-27-11-2-3-12-27/h4-9,14-15,26,30H,2-3,10-13,16-17H2,1H3.
What are the key properties of 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 463.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 23757326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).