1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one

C24H45N2O3P — CID 58919153

IUPAC1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
SMILES[C-]#[N+]CCOP(O[C@H]1CCC(C(=O)CCCCCC)C[C@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C24H45N2O3P/c1-8-10-11-12-13-23(27)22-14-15-24(21(9-2)18-22)29-30(28-17-16-25-7)26(19(3)4)20(5)6/h19-22,24H,8-18H2,1-6H3/t21-,22?,24+,30?/m1/s1
InChIKeyNRSKYQOTZDXVRV-BEPCKZEGSA-N
MW440.61 g/mol
LogP7.02
Rot. Bonds15

About 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one

1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one (PubChem CID 58919153) has the molecular formula C24H45N2O3P and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
PubChem CID58919153
Molecular FormulaC24H45N2O3P
Molecular Weight440.61 g/mol
Exact Mass440.32
IUPAC Name1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
SMILES[C-]#[N+]CCOP(O[C@H]1CCC(C(=O)CCCCCC)C[C@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C24H45N2O3P/c1-8-10-11-12-13-23(27)22-14-15-24(21(9-2)18-22)29-30(28-17-16-25-7)26(19(3)4)20(5)6/h19-22,24H,8-18H2,1-6H3/t21-,22?,24+,30?/m1/s1
InChIKeyNRSKYQOTZDXVRV-BEPCKZEGSA-N
XLogP7.02
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 158075225
CID 158075225
N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide
CID 159603289
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
1-(3-ethylcyclopentyl)tridecan-1-one
CID 65406595
N-[hexoxy(methoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 59518293
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 166590703
N-[[(1R,3S,4S,6S,7R)-1-(deuteriomethyl)-6-methyl-3-tritio-2-oxa-5-thiabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140608131
CID 169008170
CID 169008170
1-(4-propylcyclohexyl)decan-1-one
CID 65424252
1-(3-ethylcyclohexyl)decan-1-one
CID 65401916
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one?
The IUPAC name of 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one (CID 58919153) is 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one.
What is the SMILES notation for 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one?
The canonical SMILES for 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one is [C-]#[N+]CCOP(O[C@H]1CCC(C(=O)CCCCCC)C[C@H]1CC)N(C(C)C)C(C)C.
What is the InChIKey of 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one?
The InChIKey is NRSKYQOTZDXVRV-BEPCKZEGSA-N. The full InChI is InChI=1S/C24H45N2O3P/c1-8-10-11-12-13-23(27)22-14-15-24(21(9-2)18-22)29-30(28-17-16-25-7)26(19(3)4)20(5)6/h19-22,24H,8-18H2,1-6H3/t21-,22?,24+,30?/m1/s1.
What are the key properties of 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one?
1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one has a molecular weight of 440.61 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one is sourced from PubChem (CID 58919153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).