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

C25H28N2O2 — CID 101191099

IUPAC(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCC(NC(=O)[C@H]1[C@H](C(=O)NC(C)c2ccccc2)[C@H]2C=C[C@@H]1C2)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-16(18-9-5-3-6-10-18)26-24(28)22-20-13-14-21(15-20)23(22)25(29)27-17(2)19-11-7-4-8-12-19/h3-14,16-17,20-23H,15H2,1-2H3,(H,26,28)(H,27,29)/t16?,17?,20-,21+,22-,23-/m1/s1
InChIKeyKQCGSCVAPQXRFY-DPCIRCCGSA-N
MW388.51 g/mol
LogP4.18
Rot. Bonds6

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

(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 101191099) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID101191099
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCC(NC(=O)[C@H]1[C@H](C(=O)NC(C)c2ccccc2)[C@H]2C=C[C@@H]1C2)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-16(18-9-5-3-6-10-18)26-24(28)22-20-13-14-21(15-20)23(22)25(29)27-17(2)19-11-7-4-8-12-19/h3-14,16-17,20-23H,15H2,1-2H3,(H,26,28)(H,27,29)/t16?,17?,20-,21+,22-,23-/m1/s1
InChIKeyKQCGSCVAPQXRFY-DPCIRCCGSA-N
XLogP4.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.18
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,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301
(1R,2S,3R,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99703975
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
(1S,2R,3R,4R)-3-(benzhydrylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 785990
3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17265803
3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529021
3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 45330660
(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106208636

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 101191099) is (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is CC(NC(=O)[C@H]1[C@H](C(=O)NC(C)c2ccccc2)[C@H]2C=C[C@@H]1C2)c1ccccc1.
What is the InChIKey of (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is KQCGSCVAPQXRFY-DPCIRCCGSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16(18-9-5-3-6-10-18)26-24(28)22-20-13-14-21(15-20)23(22)25(29)27-17(2)19-11-7-4-8-12-19/h3-14,16-17,20-23H,15H2,1-2H3,(H,26,28)(H,27,29)/t16?,17?,20-,21+,22-,23-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 388.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 101191099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).