7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline

C32H27NO2 — CID 164623128

IUPAC7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline
SMILESCOc1cc2c(cc1OC)C(C)(Cc1cc3ccc4cccc5ccc(c1)c3c45)c1cccn1C2
InChIInChI=1S/C32H27NO2/c1-32(26-17-28(35-3)27(34-2)16-25(26)19-33-13-5-8-29(32)33)18-20-14-23-11-9-21-6-4-7-22-10-12-24(15-20)31(23)30(21)22/h4-17H,18-19H2,1-3H3
InChIKeyIDKUHZHQJVCRGK-UHFFFAOYSA-N
MW457.57 g/mol
LogP7.31
Rot. Bonds4

About 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline

7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline (PubChem CID 164623128) has the molecular formula C32H27NO2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline.

Molecular Properties

Compound Name7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline
PubChem CID164623128
Molecular FormulaC32H27NO2
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Name7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline
SMILESCOc1cc2c(cc1OC)C(C)(Cc1cc3ccc4cccc5ccc(c1)c3c45)c1cccn1C2
InChIInChI=1S/C32H27NO2/c1-32(26-17-28(35-3)27(34-2)16-25(26)19-33-13-5-8-29(32)33)18-20-14-23-11-9-21-6-4-7-22-10-12-24(15-20)31(23)30(21)22/h4-17H,18-19H2,1-3H3
InChIKeyIDKUHZHQJVCRGK-UHFFFAOYSA-N
XLogP7.31
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Papaverine
CID 4680
Berberine
CID 2353
Coptisine
CID 72322
Berberine chloride
CID 12456
Sanguinarine
CID 5154
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Berberine, sulfate
CID 5351462
Ethaverine Hydrochloride
CID 5702159
Palmatine
CID 19009
Chelerythrine
CID 2703
Chelerythrine, chloride
CID 72311

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline?
The IUPAC name of 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline (CID 164623128) is 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline.
What is the SMILES notation for 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline?
The canonical SMILES for 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline is COc1cc2c(cc1OC)C(C)(Cc1cc3ccc4cccc5ccc(c1)c3c45)c1cccn1C2.
What is the InChIKey of 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline?
The InChIKey is IDKUHZHQJVCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO2/c1-32(26-17-28(35-3)27(34-2)16-25(26)19-33-13-5-8-29(32)33)18-20-14-23-11-9-21-6-4-7-22-10-12-24(15-20)31(23)30(21)22/h4-17H,18-19H2,1-3H3.
What are the key properties of 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline?
7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline has a molecular weight of 457.57 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline is sourced from PubChem (CID 164623128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).