4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol

C17H18N4O4 — CID 131658871

IUPAC4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)cc1CN1CCC2(COCc3cncnc32)C1
InChIInChI=1S/C17H18N4O4/c22-14-1-2-15(21(23)24)12(5-14)7-20-4-3-17(9-20)10-25-8-13-6-18-11-19-16(13)17/h1-2,5-6,11,22H,3-4,7-10H2
InChIKeyJQGCTKYZUCROFJ-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.76
Rot. Bonds3

About 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol

4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol (PubChem CID 131658871) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol.

Molecular Properties

Compound Name4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol
PubChem CID131658871
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)cc1CN1CCC2(COCc3cncnc32)C1
InChIInChI=1S/C17H18N4O4/c22-14-1-2-15(21(23)24)12(5-14)7-20-4-3-17(9-20)10-25-8-13-6-18-11-19-16(13)17/h1-2,5-6,11,22H,3-4,7-10H2
InChIKeyJQGCTKYZUCROFJ-UHFFFAOYSA-N
XLogP1.76
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol with MolForge

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

Launch Full Analysis

Related Compounds

(8R)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 124815440
N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827973
1'-[(4-fluorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131639160
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
3-(chloromethyl)-4-nitrophenol
CID 15065078
N-(furan-2-ylmethyl)-1'-[(3-methylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131656961
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131643571
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate
CID 145113394
1-[(5-chloro-2-nitrophenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305464
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol?
The IUPAC name of 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol (CID 131658871) is 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol.
What is the SMILES notation for 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol?
The canonical SMILES for 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol is O=[N+]([O-])c1ccc(O)cc1CN1CCC2(COCc3cncnc32)C1.
What is the InChIKey of 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol?
The InChIKey is JQGCTKYZUCROFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-14-1-2-15(21(23)24)12(5-14)7-20-4-3-17(9-20)10-25-8-13-6-18-11-19-16(13)17/h1-2,5-6,11,22H,3-4,7-10H2.
What are the key properties of 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol?
4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol has a molecular weight of 342.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol is sourced from PubChem (CID 131658871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).