N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide

C21H21N3O4 — CID 99564416

IUPACN-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide
SMILESO=C(c1n[nH]c2ccccc2c1=O)N(Cc1ccccc1O)C[C@H]1CCCO1
InChIInChI=1S/C21H21N3O4/c25-18-10-4-1-6-14(18)12-24(13-15-7-5-11-28-15)21(27)19-20(26)16-8-2-3-9-17(16)22-23-19/h1-4,6,8-10,15,25H,5,7,11-13H2,(H,22,26)/t15-/m1/s1
InChIKeyRYRLXGXGNQDVIH-OAHLLOKOSA-N
MW379.42 g/mol
LogP2.45
Rot. Bonds5

About N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide

N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide (PubChem CID 99564416) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide
PubChem CID99564416
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide
SMILESO=C(c1n[nH]c2ccccc2c1=O)N(Cc1ccccc1O)C[C@H]1CCCO1
InChIInChI=1S/C21H21N3O4/c25-18-10-4-1-6-14(18)12-24(13-15-7-5-11-28-15)21(27)19-20(26)16-8-2-3-9-17(16)22-23-19/h1-4,6,8-10,15,25H,5,7,11-13H2,(H,22,26)/t15-/m1/s1
InChIKeyRYRLXGXGNQDVIH-OAHLLOKOSA-N
XLogP2.45
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxyphenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520041
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083951
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083953
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 78798860
N-[(2-hydroxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520023
N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
CID 4877074
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005
N-[(2-hydroxyphenyl)methyl]-1,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carboxamide
CID 95771309
3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996165
2-(2-chlorophenoxy)-N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 78798881
N-[2-[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 78798898
N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 74248985

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide?
The IUPAC name of N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide (CID 99564416) is N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide.
What is the SMILES notation for N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide?
The canonical SMILES for N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide is O=C(c1n[nH]c2ccccc2c1=O)N(Cc1ccccc1O)C[C@H]1CCCO1.
What is the InChIKey of N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide?
The InChIKey is RYRLXGXGNQDVIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-18-10-4-1-6-14(18)12-24(13-15-7-5-11-28-15)21(27)19-20(26)16-8-2-3-9-17(16)22-23-19/h1-4,6,8-10,15,25H,5,7,11-13H2,(H,22,26)/t15-/m1/s1.
What are the key properties of N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide?
N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyphenyl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 99564416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).