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

C25H24N4O3 — CID 143958016

IUPAC[(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
SMILES[H]/N=C(\N)OC[C@H]1c2cc(OCC(C)(C)C#N)ccc2Oc2ccc(-c3cccnc3)cc21
InChIInChI=1S/C25H24N4O3/c1-25(2,14-26)15-31-18-6-8-23-20(11-18)21(13-30-24(27)28)19-10-16(5-7-22(19)32-23)17-4-3-9-29-12-17/h3-12,21H,13,15H2,1-2H3,(H3,27,28)/t21-/m1/s1
InChIKeyZVYANTBXTPOFAQ-OAQYLSRUSA-N
MW428.49 g/mol
LogP4.82
Rot. Bonds6

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

[(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate (PubChem CID 143958016) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate.

Molecular Properties

Compound Name[(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
PubChem CID143958016
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name[(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
SMILES[H]/N=C(\N)OC[C@H]1c2cc(OCC(C)(C)C#N)ccc2Oc2ccc(-c3cccnc3)cc21
InChIInChI=1S/C25H24N4O3/c1-25(2,14-26)15-31-18-6-8-23-20(11-18)21(13-30-24(27)28)19-10-16(5-7-22(19)32-23)17-4-3-9-29-12-17/h3-12,21H,13,15H2,1-2H3,(H3,27,28)/t21-/m1/s1
InChIKeyZVYANTBXTPOFAQ-OAQYLSRUSA-N
XLogP4.82
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
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-hydroxy-2-methylpropoxy)-1-methyl-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
CID 143958012
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
CID 141263135
7-(2,2-dimethylpropoxy)-5-methyl-3-pyridin-3-ylchromeno[2,3-c]pyridin-5-ol
CID 67241285
2-ethoxy-4-pyridin-3-ylbenzamide
CID 155568101
3-(4-hydroxyphenoxy)-2,2-dimethylpropanenitrile
CID 170626682
(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
2,5-dipyridin-3-ylbenzonitrile
CID 46316425
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile
CID 143915950
1-(4-chloro-3-methylphenoxy)-3,3-dimethyl-2-pyridin-3-ylbutan-2-ol
CID 19817034

Frequently Asked Questions

What is the IUPAC name of [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
The IUPAC name of [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate (CID 143958016) is [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate.
What is the SMILES notation for [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
The canonical SMILES for [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate is [H]/N=C(\N)OC[C@H]1c2cc(OCC(C)(C)C#N)ccc2Oc2ccc(-c3cccnc3)cc21.
What is the InChIKey of [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
The InChIKey is ZVYANTBXTPOFAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-25(2,14-26)15-31-18-6-8-23-20(11-18)21(13-30-24(27)28)19-10-16(5-7-22(19)32-23)17-4-3-9-29-12-17/h3-12,21H,13,15H2,1-2H3,(H3,27,28)/t21-/m1/s1.
What are the key properties of [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate?
[(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate has a molecular weight of 428.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate is sourced from PubChem (CID 143958016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).