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

C25H23N3O2 — CID 141263093

IUPAC4-[(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
SMILESCC(C)(O)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(C#CC3CC3)ccc1O2
InChIInChI=1S/C25H23N3O2/c1-24(2,29)10-9-18-12-20-23(27-14-18)30-21-8-7-17(6-5-16-3-4-16)11-19(21)25(20)13-22(26)28-15-25/h7-8,11-14,16,28-29H,3-4,15,26H2,1-2H3/t25-/m0/s1
InChIKeyHCCCBMFSIIHFER-VWLOTQADSA-N
MW397.48 g/mol
LogP2.76
Rot. Bonds

About 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

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 (PubChem CID 141263093) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID141263093
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name4-[(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
SMILESCC(C)(O)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(C#CC3CC3)ccc1O2
InChIInChI=1S/C25H23N3O2/c1-24(2,29)10-9-18-12-20-23(27-14-18)30-21-8-7-17(6-5-16-3-4-16)11-19(21)25(20)13-22(26)28-15-25/h7-8,11-14,16,28-29H,3-4,15,26H2,1-2H3/t25-/m0/s1
InChIKeyHCCCBMFSIIHFER-VWLOTQADSA-N
XLogP2.76
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(C#CC3CC3)ccc1O2.
What is the InChIKey of 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?
The InChIKey is HCCCBMFSIIHFER-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-24(2,29)10-9-18-12-20-23(27-14-18)30-21-8-7-17(6-5-16-3-4-16)11-19(21)25(20)13-22(26)28-15-25/h7-8,11-14,16,28-29H,3-4,15,26H2,1-2H3/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 397.48 g/mol, XLogP of 2.76, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141263093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).