(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

C25H31N3O5 — CID 155118863

IUPAC(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-25(17-7-4-3-5-8-17)15-33-22-19(24(30)27-2)11-16(12-20(22)25)23(29)28-10-6-9-21-31-13-18(26)14-32-21/h3-5,7-8,11-12,18,21H,6,9-10,13-15,26H2,1-2H3,(H,27,30)(H,28,29)/t18?,21?,25-/m0/s1
InChIKeyGUQOHMJZRRKINT-JUWHTYBZSA-N
MW453.54 g/mol
LogP1.95
Rot. Bonds7

About (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 155118863) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID155118863
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-25(17-7-4-3-5-8-17)15-33-22-19(24(30)27-2)11-16(12-20(22)25)23(29)28-10-6-9-21-31-13-18(26)14-32-21/h3-5,7-8,11-12,18,21H,6,9-10,13-15,26H2,1-2H3,(H,27,30)(H,28,29)/t18?,21?,25-/m0/s1
InChIKeyGUQOHMJZRRKINT-JUWHTYBZSA-N
XLogP1.95
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 142553673
5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 155100491
(3R)-3-ethyl-7-N-methyl-5-N-[2-[(2R)-morpholin-2-yl]ethyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 175728861
5-N-cyclopropyl-3-(hydroxymethyl)-7-N-methyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 138534030
methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate
CID 138534037
(2S,3S)-5-N-[3-(1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;isoindole-1,3-dione;molecular hydrogen
CID 145379700
1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 161444420
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122
N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide
CID 167262854
6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide
CID 131997279
4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione
CID 145379851
(3S)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 164609742

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 155118863) is (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc2c1OC[C@@]2(C)c1ccccc1.
What is the InChIKey of (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is GUQOHMJZRRKINT-JUWHTYBZSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(17-7-4-3-5-8-17)15-33-22-19(24(30)27-2)11-16(12-20(22)25)23(29)28-10-6-9-21-31-13-18(26)14-32-21/h3-5,7-8,11-12,18,21H,6,9-10,13-15,26H2,1-2H3,(H,27,30)(H,28,29)/t18?,21?,25-/m0/s1.
What are the key properties of (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 453.54 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 155118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).