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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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).