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

C21H18Cl2N2O2 — CID 1100687

IUPAC(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H18Cl2N2O2/c22-14-3-7-16(8-4-14)24-20(26)18-12-1-2-13(11-12)19(18)21(27)25-17-9-5-15(23)6-10-17/h1-10,12-13,18-19H,11H2,(H,24,26)(H,25,27)/t12-,13+,18-,19-/m0/s1
InChIKeyUBCQNAYMIJJLRK-ATNYCFDYSA-N
MW401.29 g/mol
LogP5.01
Rot. Bonds4

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

(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 1100687) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID1100687
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H18Cl2N2O2/c22-14-3-7-16(8-4-14)24-20(26)18-12-1-2-13(11-12)19(18)21(27)25-17-9-5-15(23)6-10-17/h1-10,12-13,18-19H,11H2,(H,24,26)(H,25,27)/t12-,13+,18-,19-/m0/s1
InChIKeyUBCQNAYMIJJLRK-ATNYCFDYSA-N
XLogP5.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1R,2R,3R,4R)-2-N,3-N-bis(2,4-dichlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 124776024
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706856
(1R,2S,4S,5R)-N-(4-chlorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98136697
(1S,2R,4R,5S)-N-(4-chlorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98252305
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 1100687) is (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is UBCQNAYMIJJLRK-ATNYCFDYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c22-14-3-7-16(8-4-14)24-20(26)18-12-1-2-13(11-12)19(18)21(27)25-17-9-5-15(23)6-10-17/h1-10,12-13,18-19H,11H2,(H,24,26)(H,25,27)/t12-,13+,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 401.29 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 1100687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).