[(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate

C25H27N3O4 — CID 143958012

IUPAC[(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
SMILES[H]/N=C(\N)OC[C@@H]1c2cc(-c3cccnc3)ccc2Oc2ccc(OCC(C)(C)O)c(C)c21
InChIInChI=1S/C25H27N3O4/c1-15-20(31-14-25(2,3)29)8-9-22-23(15)19(13-30-24(26)27)18-11-16(6-7-21(18)32-22)17-5-4-10-28-12-17/h4-12,19,29H,13-14H2,1-3H3,(H3,26,27)/t19-/m1/s1
InChIKeyAUWSFEDGRWHZHA-LJQANCHMSA-N
MW433.51 g/mol
LogP4.35
Rot. Bonds6

About [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate

[(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate (PubChem CID 143958012) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate.

Molecular Properties

Compound Name[(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
PubChem CID143958012
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
SMILES[H]/N=C(\N)OC[C@@H]1c2cc(-c3cccnc3)ccc2Oc2ccc(OCC(C)(C)O)c(C)c21
InChIInChI=1S/C25H27N3O4/c1-15-20(31-14-25(2,3)29)8-9-22-23(15)19(13-30-24(26)27)18-11-16(6-7-21(18)32-22)17-5-4-10-28-12-17/h4-12,19,29H,13-14H2,1-3H3,(H3,26,27)/t19-/m1/s1
InChIKeyAUWSFEDGRWHZHA-LJQANCHMSA-N
XLogP4.35
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
CID 143958016
1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
CID 141263135
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
(4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 157057336
3-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine
CID 174511445
2-ethoxy-4-pyridin-3-ylbenzamide
CID 155568101
3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]-3-methylphenyl]pyridine
CID 154879820
ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
CID 46317929
N,N-dimethyl-2-(2-methyl-4-pyridin-3-ylphenyl)propan-2-amine
CID 91040072
4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol
CID 58466143
3-[4-methoxy-3-(trifluoromethyl)phenyl]pyridine
CID 46317327
1-(2-propan-2-yloxy-5-pyridin-3-ylphenyl)ethanone
CID 172651082

Frequently Asked Questions

What is the IUPAC name of [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
The IUPAC name of [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate (CID 143958012) is [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate.
What is the SMILES notation for [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
The canonical SMILES for [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate is [H]/N=C(\N)OC[C@@H]1c2cc(-c3cccnc3)ccc2Oc2ccc(OCC(C)(C)O)c(C)c21.
What is the InChIKey of [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
The InChIKey is AUWSFEDGRWHZHA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-15-20(31-14-25(2,3)29)8-9-22-23(15)19(13-30-24(26)27)18-11-16(6-7-21(18)32-22)17-5-4-10-28-12-17/h4-12,19,29H,13-14H2,1-3H3,(H3,26,27)/t19-/m1/s1.
What are the key properties of [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
[(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate has a molecular weight of 433.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-2-(2-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate is sourced from PubChem (CID 143958012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).