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

C16H23ClN2O5 — CID 3067643

IUPAC[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCN(CCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl
InChIInChI=1S/C16H22N2O5.ClH/c1-17(9-5-8-12-6-3-2-4-7-12)13-10-21-16-14(23-18(19)20)11-22-15(13)16;/h2-4,6-7,13-16H,5,8-11H2,1H3;1H/t13-,14-,15+,16+;/m0./s1
InChIKeyUMOQWJBMJXPHNT-BTXUNPJVSA-N
MW358.82 g/mol
LogP1.72
Rot. Bonds7

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

[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (PubChem CID 3067643) has the molecular formula C16H23ClN2O5 and a molecular weight of 358.82 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)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(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
PubChem CID3067643
Molecular FormulaC16H23ClN2O5
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Name[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCN(CCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl
InChIInChI=1S/C16H22N2O5.ClH/c1-17(9-5-8-12-6-3-2-4-7-12)13-10-21-16-14(23-18(19)20)11-22-15(13)16;/h2-4,6-7,13-16H,5,8-11H2,1H3;1H/t13-,14-,15+,16+;/m0./s1
InChIKeyUMOQWJBMJXPHNT-BTXUNPJVSA-N
XLogP1.72
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)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(3-phenylpropyl)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(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (CID 3067643) is [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)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(3-phenylpropyl)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(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is CN(CCCc1ccccc1)[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(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The InChIKey is UMOQWJBMJXPHNT-BTXUNPJVSA-N. The full InChI is InChI=1S/C16H22N2O5.ClH/c1-17(9-5-8-12-6-3-2-4-7-12)13-10-21-16-14(23-18(19)20)11-22-15(13)16;/h2-4,6-7,13-16H,5,8-11H2,1H3;1H/t13-,14-,15+,16+;/m0./s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride has a molecular weight of 358.82 g/mol, XLogP of 1.72, 7 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(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is sourced from PubChem (CID 3067643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).