3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H19N3O7 — CID 3442609

IUPAC3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC12C=CC(O1)C(C(=O)O)C2C(=O)NNC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N3O7/c1-21-9-8-13(31-21)15(20(28)29)16(21)19(27)24-23-17(25)11-4-6-12(7-5-11)22-18(26)14-3-2-10-30-14/h2-10,13,15-16H,1H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)
InChIKeyKNNQWKTYXFUFIF-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.34
Rot. Bonds5

About 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3442609) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3442609
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC12C=CC(O1)C(C(=O)O)C2C(=O)NNC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N3O7/c1-21-9-8-13(31-21)15(20(28)29)16(21)19(27)24-23-17(25)11-4-6-12(7-5-11)22-18(26)14-3-2-10-30-14/h2-10,13,15-16H,1H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)
InChIKeyKNNQWKTYXFUFIF-UHFFFAOYSA-N
XLogP1.34
TPSA146.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126392815
(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126390422
(1R,2S,3R,4R)-4-methyl-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385375
(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126389795
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 6736260
(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381480
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[(4-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 823701
(1R,2S,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
(1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374965

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3442609) is 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC12C=CC(O1)C(C(=O)O)C2C(=O)NNC(=O)c1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KNNQWKTYXFUFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-21-9-8-13(31-21)15(20(28)29)16(21)19(27)24-23-17(25)11-4-6-12(7-5-11)22-18(26)14-3-2-10-30-14/h2-10,13,15-16H,1H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29).
What are the key properties of 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 425.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3442609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).