N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide

C27H31N3O3 — CID 138751647

IUPACN-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide
SMILESO=C(NCCC1CC2C=CC1C2)c1cccc(OC2CCN(C(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C27H31N3O3/c31-26(29-12-8-21-16-19-6-7-20(21)15-19)22-3-1-5-25(17-22)33-24-9-13-30(14-10-24)27(32)23-4-2-11-28-18-23/h1-7,11,17-21,24H,8-10,12-16H2,(H,29,31)
InChIKeyJWJWJBMNEZXNCU-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.10
Rot. Bonds7

About N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide

N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide (PubChem CID 138751647) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide
PubChem CID138751647
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide
SMILESO=C(NCCC1CC2C=CC1C2)c1cccc(OC2CCN(C(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C27H31N3O3/c31-26(29-12-8-21-16-19-6-7-20(21)15-19)22-3-1-5-25(17-22)33-24-9-13-30(14-10-24)27(32)23-4-2-11-28-18-23/h1-7,11,17-21,24H,8-10,12-16H2,(H,29,31)
InChIKeyJWJWJBMNEZXNCU-UHFFFAOYSA-N
XLogP4.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide (CID 138751647) is N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide is O=C(NCCC1CC2C=CC1C2)c1cccc(OC2CCN(C(=O)c3cccnc3)CC2)c1.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide?
The InChIKey is JWJWJBMNEZXNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c31-26(29-12-8-21-16-19-6-7-20(21)15-19)22-3-1-5-25(17-22)33-24-9-13-30(14-10-24)27(32)23-4-2-11-28-18-23/h1-7,11,17-21,24H,8-10,12-16H2,(H,29,31).
What are the key properties of N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide?
N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide has a molecular weight of 445.56 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 138751647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).