1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane

C25H49N3O6 — CID 174678639

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane
SMILESC1CC2CCNCC2CN1.CCCCCCCCCCC.O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C11H24.C8H16N2.C6H9NO6/c1-3-5-7-9-11-10-8-6-4-2;1-3-9-5-8-6-10-4-2-7(1)8;8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-11H2,1-2H3;7-10H,1-6H2;3-6,8H,1-2H2/t;;3-,4+,5+,6+/m..0/s1
InChIKeyGEEVDPDHZCPDDY-KNRYUCGFSA-N
MW487.68 g/mol
LogP3.46
Rot. Bonds10

About 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane

1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane (PubChem CID 174678639) has the molecular formula C25H49N3O6 and a molecular weight of 487.68 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane
PubChem CID174678639
Molecular FormulaC25H49N3O6
Molecular Weight487.68 g/mol
Exact Mass487.36
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane
SMILESC1CC2CCNCC2CN1.CCCCCCCCCCC.O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C11H24.C8H16N2.C6H9NO6/c1-3-5-7-9-11-10-8-6-4-2;1-3-9-5-8-6-10-4-2-7(1)8;8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-11H2,1-2H3;7-10H,1-6H2;3-6,8H,1-2H2/t;;3-,4+,5+,6+/m..0/s1
InChIKeyGEEVDPDHZCPDDY-KNRYUCGFSA-N
XLogP3.46
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane (CID 174678639) is 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane is C1CC2CCNCC2CN1.CCCCCCCCCCC.O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane?
The InChIKey is GEEVDPDHZCPDDY-KNRYUCGFSA-N. The full InChI is InChI=1S/C11H24.C8H16N2.C6H9NO6/c1-3-5-7-9-11-10-8-6-4-2;1-3-9-5-8-6-10-4-2-7(1)8;8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-11H2,1-2H3;7-10H,1-6H2;3-6,8H,1-2H2/t;;3-,4+,5+,6+/m..0/s1.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane?
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane has a molecular weight of 487.68 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridine;[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;undecane is sourced from PubChem (CID 174678639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).