(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C23H24N2O4 — CID 6967054

IUPAC(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C23H24N2O4/c1-28-18-7-3-5-16(12-18)24-22(26)20-14-9-10-15(11-14)21(20)23(27)25-17-6-4-8-19(13-17)29-2/h3-10,12-15,20-21H,11H2,1-2H3,(H,24,26)(H,25,27)/t14-,15+,20-,21+
InChIKeySBXLHOXIAJLQSU-RWFYYTQISA-N
MW392.46 g/mol
LogP3.72
Rot. Bonds6

About (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 6967054) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID6967054
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C23H24N2O4/c1-28-18-7-3-5-16(12-18)24-22(26)20-14-9-10-15(11-14)21(20)23(27)25-17-6-4-8-19(13-17)29-2/h3-10,12-15,20-21H,11H2,1-2H3,(H,24,26)(H,25,27)/t14-,15+,20-,21+
InChIKeySBXLHOXIAJLQSU-RWFYYTQISA-N
XLogP3.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1R,2R,4R,5R)-N-(3-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98160421
3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167827345
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 3104487
4-amino-N-(3-methoxyphenyl)cyclopent-2-ene-1-carboxamide
CID 79211392
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1S,2R,3S,4R)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50903457
4-amino-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 60848992

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 6967054) is (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is COc1cccc(NC(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is SBXLHOXIAJLQSU-RWFYYTQISA-N. The full InChI is InChI=1S/C23H24N2O4/c1-28-18-7-3-5-16(12-18)24-22(26)20-14-9-10-15(11-14)21(20)23(27)25-17-6-4-8-19(13-17)29-2/h3-10,12-15,20-21H,11H2,1-2H3,(H,24,26)(H,25,27)/t14-,15+,20-,21+.
What are the key properties of (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 6967054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).