[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

C17H25ClN2O5 — CID 3067645

IUPAC[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCN(CCCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl
InChIInChI=1S/C17H24N2O5.ClH/c1-18(10-6-5-9-13-7-3-2-4-8-13)14-11-22-17-15(24-19(20)21)12-23-16(14)17;/h2-4,7-8,14-17H,5-6,9-12H2,1H3;1H/t14-,15-,16+,17+;/m0./s1
InChIKeyXKTRNIGXWMRQGG-LOPIXSETSA-N
MW372.85 g/mol
LogP2.11
Rot. Bonds8

About [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (PubChem CID 3067645) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
PubChem CID3067645
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCN(CCCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl
InChIInChI=1S/C17H24N2O5.ClH/c1-18(10-6-5-9-13-7-3-2-4-8-13)14-11-22-17-15(24-19(20)21)12-23-16(14)17;/h2-4,7-8,14-17H,5-6,9-12H2,1H3;1H/t14-,15-,16+,17+;/m0./s1
InChIKeyXKTRNIGXWMRQGG-LOPIXSETSA-N
XLogP2.11
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The IUPAC name of [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (CID 3067645) is [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.
What is the SMILES notation for [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The canonical SMILES for [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is CN(CCCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl.
What is the InChIKey of [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The InChIKey is XKTRNIGXWMRQGG-LOPIXSETSA-N. The full InChI is InChI=1S/C17H24N2O5.ClH/c1-18(10-6-5-9-13-7-3-2-4-8-13)14-11-22-17-15(24-19(20)21)12-23-16(14)17;/h2-4,7-8,14-17H,5-6,9-12H2,1H3;1H/t14-,15-,16+,17+;/m0./s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride has a molecular weight of 372.85 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is sourced from PubChem (CID 3067645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).