3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C26H35N3O2 — CID 42516202

IUPAC3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H35N3O2/c30-25(28-16-14-27(15-17-28)23-4-2-1-3-5-23)9-7-20-10-12-29(13-11-20)26(31)24-19-21-6-8-22(24)18-21/h1-6,8,20-22,24H,7,9-19H2/t21-,22+,24-/m1/s1
InChIKeyXJWBHVQBSIOPNU-AOHZBQACSA-N
MW421.59 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 42516202) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID42516202
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H35N3O2/c30-25(28-16-14-27(15-17-28)23-4-2-1-3-5-23)9-7-20-10-12-29(13-11-20)26(31)24-19-21-6-8-22(24)18-21/h1-6,8,20-22,24H,7,9-19H2/t21-,22+,24-/m1/s1
InChIKeyXJWBHVQBSIOPNU-AOHZBQACSA-N
XLogP3.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(4-phenylpiperazin-1-yl)-3-[1-(pyrazolidine-4-carbonyl)piperidin-4-yl]propan-1-one
CID 134089921
3-(oxan-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 84577370
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 98330437
3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 42114617
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrazolidine-3,5-dione
CID 110703260
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-bicyclo[2.2.1]hept-5-enyl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551690
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690
methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate
CID 42533077
1-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 167956955

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 42516202) is 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CCC1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is XJWBHVQBSIOPNU-AOHZBQACSA-N. The full InChI is InChI=1S/C26H35N3O2/c30-25(28-16-14-27(15-17-28)23-4-2-1-3-5-23)9-7-20-10-12-29(13-11-20)26(31)24-19-21-6-8-22(24)18-21/h1-6,8,20-22,24H,7,9-19H2/t21-,22+,24-/m1/s1.
What are the key properties of 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 421.59 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 42516202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).