(1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine

C24H35N3O3 — CID 135185166

About (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine

(1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine (PubChem CID 135185166) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine.

Molecular Properties

• Compound Name: (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine
• PubChem CID: 135185166
• Molecular Formula: C24H35N3O3
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.27
• IUPAC Name: (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine
• SMILES: COc1cc2c3c(c(NC(C)C)nc2cc1OCCCN1CCCC1)[C@H](C)O[C@H]3C
• InChI: InChI=1S/C24H35N3O3/c1-15(2)25-24-23-17(4)30-16(3)22(23)18-13-20(28-5)21(14-19(18)26-24)29-12-8-11-27-9-6-7-10-27/h13-17H,6-12H2,1-5H3,(H,25,26)/t16-,17-/m0/s1
• InChIKey: WZERTCHJVSPSQZ-IRXDYDNUSA-N
• XLogP: 5.08
• TPSA: 55.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine?

The IUPAC name of (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine (CID 135185166) is (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine.

What is the SMILES notation for (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine?

The canonical SMILES for (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine is COc1cc2c3c(c(NC(C)C)nc2cc1OCCCN1CCCC1)[C@H](C)O[C@H]3C.

What is the InChIKey of (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine?

The InChIKey is WZERTCHJVSPSQZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-15(2)25-24-23-17(4)30-16(3)22(23)18-13-20(28-5)21(14-19(18)26-24)29-12-8-11-27-9-6-7-10-27/h13-17H,6-12H2,1-5H3,(H,25,26)/t16-,17-/m0/s1.

What are the key properties of (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine?

(1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine has a molecular weight of 413.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine is sourced from PubChem (CID 135185166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).