2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide

C31H58N3O3P — CID 59243537

IUPAC2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide
SMILES[C-]#[N+]C(=O)COP(OC1CC[C@]2(C)C(N(C)CCCCCCC)CCC[C@H]2[C@@H]1CCC)N(C(C)C)C(C)C
InChIInChI=1S/C31H58N3O3P/c1-10-12-13-14-15-22-33(9)29-19-16-18-27-26(17-11-2)28(20-21-31(27,29)7)37-38(36-23-30(35)32-8)34(24(3)4)25(5)6/h24-29H,10-23H2,1-7,9H3/t26-,27-,28?,29?,31-,38?/m0/s1
InChIKeyLRIFYASARLATIJ-LSHGFXBYSA-N
MW551.80 g/mol
LogP8.47
Rot. Bonds17

About 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide

2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide (PubChem CID 59243537) has the molecular formula C31H58N3O3P and a molecular weight of 551.80 g/mol. Its IUPAC name is 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide.

Molecular Properties

Compound Name2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide
PubChem CID59243537
Molecular FormulaC31H58N3O3P
Molecular Weight551.80 g/mol
Exact Mass551.42
IUPAC Name2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide
SMILES[C-]#[N+]C(=O)COP(OC1CC[C@]2(C)C(N(C)CCCCCCC)CCC[C@H]2[C@@H]1CCC)N(C(C)C)C(C)C
InChIInChI=1S/C31H58N3O3P/c1-10-12-13-14-15-22-33(9)29-19-16-18-27-26(17-11-2)28(20-21-31(27,29)7)37-38(36-23-30(35)32-8)34(24(3)4)25(5)6/h24-29H,10-23H2,1-7,9H3/t26-,27-,28?,29?,31-,38?/m0/s1
InChIKeyLRIFYASARLATIJ-LSHGFXBYSA-N
XLogP8.47
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.80
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide?
The IUPAC name of 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide (CID 59243537) is 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide.
What is the SMILES notation for 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide?
The canonical SMILES for 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide is [C-]#[N+]C(=O)COP(OC1CC[C@]2(C)C(N(C)CCCCCCC)CCC[C@H]2[C@@H]1CCC)N(C(C)C)C(C)C.
What is the InChIKey of 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide?
The InChIKey is LRIFYASARLATIJ-LSHGFXBYSA-N. The full InChI is InChI=1S/C31H58N3O3P/c1-10-12-13-14-15-22-33(9)29-19-16-18-27-26(17-11-2)28(20-21-31(27,29)7)37-38(36-23-30(35)32-8)34(24(3)4)25(5)6/h24-29H,10-23H2,1-7,9H3/t26-,27-,28?,29?,31-,38?/m0/s1.
What are the key properties of 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide?
2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide has a molecular weight of 551.80 g/mol, XLogP of 8.47, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4aS,8aS)-5-[heptyl(methyl)amino]-4a-methyl-1-propyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyacetyl isocyanide is sourced from PubChem (CID 59243537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).