(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C25H26N2O4 — CID 98149904

IUPAC(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C25H26N2O4/c28-24(21-19-11-12-20(31-19)22(21)25(29)30)27-15-13-26(14-16-27)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19-23H,13-16H2,(H,29,30)/t19-,20-,21+,22-/m0/s1
InChIKeyCIVPYIYPPGXZPD-KJJMTIBFSA-N
MW418.49 g/mol
LogP2.57
Rot. Bonds5

About (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98149904) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98149904
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C25H26N2O4/c28-24(21-19-11-12-20(31-19)22(21)25(29)30)27-15-13-26(14-16-27)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19-23H,13-16H2,(H,29,30)/t19-,20-,21+,22-/m0/s1
InChIKeyCIVPYIYPPGXZPD-KJJMTIBFSA-N
XLogP2.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzhydrylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862936
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713500
3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4111866
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715734
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
(4-benzhydrylpiperazin-1-yl)-[2-(4-morpholin-4-ylpiperazine-1-carbonyl)cyclopropyl]methanone
CID 24891233
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
(1-benzhydrylazetidin-3-yl)-piperidin-1-ylmethanone
CID 131875139
(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741908

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98149904) is (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CIVPYIYPPGXZPD-KJJMTIBFSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-24(21-19-11-12-20(31-19)22(21)25(29)30)27-15-13-26(14-16-27)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19-23H,13-16H2,(H,29,30)/t19-,20-,21+,22-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98149904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).