N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide

C24H25N3O4 — CID 4869657

IUPACN-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
SMILESCc1c(CC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C24H25N3O4/c1-15-17-11-19-16-5-2-3-6-20(16)30-22(19)13-21(17)31-24(29)18(15)12-23(28)26-7-4-9-27-10-8-25-14-27/h8,10-11,13-14H,2-7,9,12H2,1H3,(H,26,28)
InChIKeyLAPGNXURBWNAGO-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.67
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide

N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide (PubChem CID 4869657) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
PubChem CID4869657
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
SMILESCc1c(CC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C24H25N3O4/c1-15-17-11-19-16-5-2-3-6-20(16)30-22(19)13-21(17)31-24(29)18(15)12-23(28)26-7-4-9-27-10-8-25-14-27/h8,10-11,13-14H,2-7,9,12H2,1H3,(H,26,28)
InChIKeyLAPGNXURBWNAGO-UHFFFAOYSA-N
XLogP3.67
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4966920
N-(2-methoxyethyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
CID 4967923
3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 6217397
(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851207
2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
CID 3327050
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4839811
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 4967955
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 136905749
2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 6228182
1-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 707762
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
CID 40512592

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide (CID 4869657) is N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide is Cc1c(CC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
The InChIKey is LAPGNXURBWNAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-17-11-19-16-5-2-3-6-20(16)30-22(19)13-21(17)31-24(29)18(15)12-23(28)26-7-4-9-27-10-8-25-14-27/h8,10-11,13-14H,2-7,9,12H2,1H3,(H,26,28).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide has a molecular weight of 419.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide is sourced from PubChem (CID 4869657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).