1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol

C22H19BrN2O2 — CID 141263245

IUPAC1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol
SMILESNC1=C[C@]2(CN1)c1cc(Br)ccc1Oc1ccc(C#CC3(O)CCC3)cc12
InChIInChI=1S/C22H19BrN2O2/c23-15-3-5-19-17(11-15)22(12-20(24)25-13-22)16-10-14(2-4-18(16)27-19)6-9-21(26)7-1-8-21/h2-5,10-12,25-26H,1,7-8,13,24H2/t22-/m1/s1
InChIKeyJCVWVTBQSOMRPI-JOCHJYFZSA-N
MW423.31 g/mol
LogP3.51
Rot. Bonds

About 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol

1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol (PubChem CID 141263245) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol
PubChem CID141263245
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol
SMILESNC1=C[C@]2(CN1)c1cc(Br)ccc1Oc1ccc(C#CC3(O)CCC3)cc12
InChIInChI=1S/C22H19BrN2O2/c23-15-3-5-19-17(11-15)22(12-20(24)25-13-22)16-10-14(2-4-18(16)27-19)6-9-21(26)7-1-8-21/h2-5,10-12,25-26H,1,7-8,13,24H2/t22-/m1/s1
InChIKeyJCVWVTBQSOMRPI-JOCHJYFZSA-N
XLogP3.51
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263231
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
(3S)-7'-bromo-3'-chlorospiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263181
4-[(3S)-5-amino-7'-(2-cyclopropylethynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-3'-yl]-2-methylbut-3-yn-2-ol
CID 141263093
1-(2-naphthalen-2-ylethynyl)cyclohexan-1-ol
CID 24795543
8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one
CID 167638745
1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol
CID 146002942
(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263200
(3R)-2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263262
7-bromo-3-chloro-5-prop-1-en-2-ylchromeno[2,3-c]pyridin-5-ol
CID 86761963
1-[2-(4-propan-2-ylphenyl)ethynyl]cyclohexan-1-ol
CID 45276566
1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol
CID 58221594

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol?
The IUPAC name of 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol (CID 141263245) is 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol?
The canonical SMILES for 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol is NC1=C[C@]2(CN1)c1cc(Br)ccc1Oc1ccc(C#CC3(O)CCC3)cc12.
What is the InChIKey of 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol?
The InChIKey is JCVWVTBQSOMRPI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c23-15-3-5-19-17(11-15)22(12-20(24)25-13-22)16-10-14(2-4-18(16)27-19)6-9-21(26)7-1-8-21/h2-5,10-12,25-26H,1,7-8,13,24H2/t22-/m1/s1.
What are the key properties of 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol?
1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol has a molecular weight of 423.31 g/mol, XLogP of 3.51, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol is sourced from PubChem (CID 141263245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).