1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine

C26H25N3O3 — CID 142711305

IUPAC1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine
SMILESCOc1ccc2nc(C)c3c(c2c1)N(c1ccc(OCNOc2ccccc2)cc1)CC3
InChIInChI=1S/C26H25N3O3/c1-18-23-14-15-29(26(23)24-16-22(30-2)12-13-25(24)28-18)19-8-10-20(11-9-19)31-17-27-32-21-6-4-3-5-7-21/h3-13,16,27H,14-15,17H2,1-2H3
InChIKeyKBYFUYGEORIBRG-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.17
Rot. Bonds7

About 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine

1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine (PubChem CID 142711305) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine.

Molecular Properties

Compound Name1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine
PubChem CID142711305
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine
SMILESCOc1ccc2nc(C)c3c(c2c1)N(c1ccc(OCNOc2ccccc2)cc1)CC3
InChIInChI=1S/C26H25N3O3/c1-18-23-14-15-29(26(23)24-16-22(30-2)12-13-25(24)28-18)19-8-10-20(11-9-19)31-17-27-32-21-6-4-3-5-7-21/h3-13,16,27H,14-15,17H2,1-2H3
InChIKeyKBYFUYGEORIBRG-UHFFFAOYSA-N
XLogP5.17
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine?
The IUPAC name of 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine (CID 142711305) is 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine.
What is the SMILES notation for 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine?
The canonical SMILES for 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine is COc1ccc2nc(C)c3c(c2c1)N(c1ccc(OCNOc2ccccc2)cc1)CC3.
What is the InChIKey of 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine?
The InChIKey is KBYFUYGEORIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-18-23-14-15-29(26(23)24-16-22(30-2)12-13-25(24)28-18)19-8-10-20(11-9-19)31-17-27-32-21-6-4-3-5-7-21/h3-13,16,27H,14-15,17H2,1-2H3.
What are the key properties of 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine?
1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine has a molecular weight of 427.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine is sourced from PubChem (CID 142711305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).