[[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

C29H37N4O3P — CID 172514745

IUPAC[[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILES[2H]C[C@H]1O[C@@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C29H37N4O3P/c1-7-31-19-34-37(33(20(2)3)21(4)5)36-28-18-29(35-22(28)6)32-26-13-9-8-12-24(26)25-17-23(11-10-16-30)14-15-27(25)32/h8-15,17,19-22,28-29H,7,18H2,1-6H3/b11-10+,31-19+/t22-,28-,29-,37?/m1/s1/i6D
InChIKeyVSZMWZPUIJTOEJ-VMDQUTHRSA-N
MW521.62 g/mol
LogP7.43
Rot. Bonds11

About [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

[[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (PubChem CID 172514745) has the molecular formula C29H37N4O3P and a molecular weight of 521.62 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
PubChem CID172514745
Molecular FormulaC29H37N4O3P
Molecular Weight521.62 g/mol
Exact Mass521.27
IUPAC Name[[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILES[2H]C[C@H]1O[C@@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C29H37N4O3P/c1-7-31-19-34-37(33(20(2)3)21(4)5)36-28-18-29(35-22(28)6)32-26-13-9-8-12-24(26)25-17-23(11-10-16-30)14-15-27(25)32/h8-15,17,19-22,28-29H,7,18H2,1-6H3/b11-10+,31-19+/t22-,28-,29-,37?/m1/s1/i6D
InChIKeyVSZMWZPUIJTOEJ-VMDQUTHRSA-N
XLogP7.43
TPSA72.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The IUPAC name of [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (CID 172514745) is [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.
What is the SMILES notation for [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The canonical SMILES for [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is [2H]C[C@H]1O[C@@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C.
What is the InChIKey of [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The InChIKey is VSZMWZPUIJTOEJ-VMDQUTHRSA-N. The full InChI is InChI=1S/C29H37N4O3P/c1-7-31-19-34-37(33(20(2)3)21(4)5)36-28-18-29(35-22(28)6)32-26-13-9-8-12-24(26)25-17-23(11-10-16-30)14-15-27(25)32/h8-15,17,19-22,28-29H,7,18H2,1-6H3/b11-10+,31-19+/t22-,28-,29-,37?/m1/s1/i6D.
What are the key properties of [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
[[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate has a molecular weight of 521.62 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is sourced from PubChem (CID 172514745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).