4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol

C17H25NO4 — CID 101173424

IUPAC4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
SMILESCOc1cc2c(cc1OC)[C@H]1OCC[C@H]1[C@@H](CCCCO)N2
InChIInChI=1S/C17H25NO4/c1-20-15-9-12-14(10-16(15)21-2)18-13(5-3-4-7-19)11-6-8-22-17(11)12/h9-11,13,17-19H,3-8H2,1-2H3/t11-,13+,17-/m0/s1
InChIKeyLOTPPZHEVSDTLS-PPHDSNJXSA-N
MW307.39 g/mol
LogP2.74
Rot. Bonds6

About 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol

4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol (PubChem CID 101173424) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
PubChem CID101173424
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
SMILESCOc1cc2c(cc1OC)[C@H]1OCC[C@H]1[C@@H](CCCCO)N2
InChIInChI=1S/C17H25NO4/c1-20-15-9-12-14(10-16(15)21-2)18-13(5-3-4-7-19)11-6-8-22-17(11)12/h9-11,13,17-19H,3-8H2,1-2H3/t11-,13+,17-/m0/s1
InChIKeyLOTPPZHEVSDTLS-PPHDSNJXSA-N
XLogP2.74
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol?
The IUPAC name of 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol (CID 101173424) is 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol.
What is the SMILES notation for 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol?
The canonical SMILES for 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol is COc1cc2c(cc1OC)[C@H]1OCC[C@H]1[C@@H](CCCCO)N2.
What is the InChIKey of 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol?
The InChIKey is LOTPPZHEVSDTLS-PPHDSNJXSA-N. The full InChI is InChI=1S/C17H25NO4/c1-20-15-9-12-14(10-16(15)21-2)18-13(5-3-4-7-19)11-6-8-22-17(11)12/h9-11,13,17-19H,3-8H2,1-2H3/t11-,13+,17-/m0/s1.
What are the key properties of 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol?
4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol has a molecular weight of 307.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol is sourced from PubChem (CID 101173424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).