3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one

C25H41N6O4P — CID 160648438

IUPAC3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one
SMILES[2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CN(C(C)C)C[C@H](n2cnc3c2N=C(C)CC3=O)O1
InChIInChI=1S/C25H41N6O4P/c1-17(2)29-13-22(30-16-27-23-21(32)12-20(7)28-24(23)30)35-25(8,14-29)15-34-36(33-11-10-26-9)31(18(3)4)19(5)6/h16-19,22H,10-15H2,1-8H3/t22-,25+,36?/m1/s1/i8D
InChIKeyPYSZIUKHRYTBBA-XQHAVPAVSA-N
MW521.62 g/mol
LogP4.86
Rot. Bonds12

About 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one

3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one (PubChem CID 160648438) has the molecular formula C25H41N6O4P and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one.

Molecular Properties

Compound Name3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one
PubChem CID160648438
Molecular FormulaC25H41N6O4P
Molecular Weight521.62 g/mol
Exact Mass521.30
IUPAC Name3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one
SMILES[2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CN(C(C)C)C[C@H](n2cnc3c2N=C(C)CC3=O)O1
InChIInChI=1S/C25H41N6O4P/c1-17(2)29-13-22(30-16-27-23-21(32)12-20(7)28-24(23)30)35-25(8,14-29)15-34-36(33-11-10-26-9)31(18(3)4)19(5)6/h16-19,22H,10-15H2,1-8H3/t22-,25+,36?/m1/s1/i8D
InChIKeyPYSZIUKHRYTBBA-XQHAVPAVSA-N
XLogP4.86
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one?
The IUPAC name of 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one (CID 160648438) is 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one.
What is the SMILES notation for 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one?
The canonical SMILES for 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one is [2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CN(C(C)C)C[C@H](n2cnc3c2N=C(C)CC3=O)O1.
What is the InChIKey of 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one?
The InChIKey is PYSZIUKHRYTBBA-XQHAVPAVSA-N. The full InChI is InChI=1S/C25H41N6O4P/c1-17(2)29-13-22(30-16-27-23-21(32)12-20(7)28-24(23)30)35-25(8,14-29)15-34-36(33-11-10-26-9)31(18(3)4)19(5)6/h16-19,22H,10-15H2,1-8H3/t22-,25+,36?/m1/s1/i8D.
What are the key properties of 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one?
3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one has a molecular weight of 521.62 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]-5-methyl-6H-imidazo[4,5-b]pyridin-7-one is sourced from PubChem (CID 160648438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).