3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide

C26H28N2O5 — CID 154859716

IUPAC3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIInChI=1S/C26H28N2O5/c27-24(29)13-14-28(16-18-7-3-1-4-8-18)25(30)17-32-19-11-12-21-20-9-5-2-6-10-22(20)26(31)33-23(21)15-19/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14,16-17H2,(H2,27,29)
InChIKeyGKOKFORCHPCSAJ-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.34
Rot. Bonds8

About 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide

3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide (PubChem CID 154859716) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide
PubChem CID154859716
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIInChI=1S/C26H28N2O5/c27-24(29)13-14-28(16-18-7-3-1-4-8-18)25(30)17-32-19-11-12-21-20-9-5-2-6-10-22(20)26(31)33-23(21)15-19/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14,16-17H2,(H2,27,29)
InChIKeyGKOKFORCHPCSAJ-UHFFFAOYSA-N
XLogP3.34
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983179
3-[benzyl-(2-naphthalen-2-yloxyacetyl)amino]propanamide
CID 27899305
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
N-cyclopropyl-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-2-ylmethyl)acetamide
CID 17429943
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide (CID 154859716) is 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide is NC(=O)CCN(Cc1ccccc1)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3.
What is the InChIKey of 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide?
The InChIKey is GKOKFORCHPCSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c27-24(29)13-14-28(16-18-7-3-1-4-8-18)25(30)17-32-19-11-12-21-20-9-5-2-6-10-22(20)26(31)33-23(21)15-19/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14,16-17H2,(H2,27,29).
What are the key properties of 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide?
3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide has a molecular weight of 448.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide is sourced from PubChem (CID 154859716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).