(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide

C22H22N4O6-2 — CID 163152070

IUPAC(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
SMILESO=C(Nc1cccc(N([O-])O)c1)[C@H]1[C@H](C(=O)Nc2cccc(N([O-])O)c2)[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C22H22N4O6/c27-21(23-15-3-1-5-17(11-15)25(29)30)19-13-7-9-14(10-8-13)20(19)22(28)24-16-4-2-6-18(12-16)26(31)32/h1-7,9,11-14,19-20,29,31H,8,10H2,(H,23,27)(H,24,28)/q-2/t13-,14-,19-,20-/m1/s1
InChIKeyVKNMMKMPJFTWHI-UYVJDWJCSA-N
MW438.44 g/mol
LogP3.48
Rot. Bonds6

About (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide

(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide (PubChem CID 163152070) has the molecular formula C22H22N4O6-2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
PubChem CID163152070
Molecular FormulaC22H22N4O6-2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
SMILESO=C(Nc1cccc(N([O-])O)c1)[C@H]1[C@H](C(=O)Nc2cccc(N([O-])O)c2)[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C22H22N4O6/c27-21(23-15-3-1-5-17(11-15)25(29)30)19-13-7-9-14(10-8-13)20(19)22(28)24-16-4-2-6-18(12-16)26(31)32/h1-7,9,11-14,19-20,29,31H,8,10H2,(H,23,27)(H,24,28)/q-2/t13-,14-,19-,20-/m1/s1
InChIKeyVKNMMKMPJFTWHI-UYVJDWJCSA-N
XLogP3.48
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,4R)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124868393
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1R,2R,3S,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100849843
(1R,2R,3R,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124729516
3,3,3-trifluoro-N-[3-[hydroxy(oxido)amino]phenyl]-2-(trifluoromethyl)propanamide
CID 163164985
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1R,2S,3R,4R)-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308787
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1S,2S,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100731817
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide (CID 163152070) is (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide is O=C(Nc1cccc(N([O-])O)c1)[C@H]1[C@H](C(=O)Nc2cccc(N([O-])O)c2)[C@@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
The InChIKey is VKNMMKMPJFTWHI-UYVJDWJCSA-N. The full InChI is InChI=1S/C22H22N4O6/c27-21(23-15-3-1-5-17(11-15)25(29)30)19-13-7-9-14(10-8-13)20(19)22(28)24-16-4-2-6-18(12-16)26(31)32/h1-7,9,11-14,19-20,29,31H,8,10H2,(H,23,27)(H,24,28)/q-2/t13-,14-,19-,20-/m1/s1.
What are the key properties of (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide has a molecular weight of 438.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 163152070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).