2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate

C33H36FN3O3 — CID 71135717

IUPAC2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C33H36FN3O3/c34-29-20-36-8-6-30(29)37-32(39)26-4-5-27(19-35)28(15-26)25-3-1-2-21(13-25)14-31(38)40-9-7-33-16-22-10-23(17-33)12-24(11-22)18-33/h1-6,8,13,15,20,22-24H,7,9-12,14,16-19,35H2,(H,36,37,39)
InChIKeyKUGTVYWWOLUONI-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.29
Rot. Bonds9

About 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate

2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate (PubChem CID 71135717) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate
PubChem CID71135717
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC Name2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C33H36FN3O3/c34-29-20-36-8-6-30(29)37-32(39)26-4-5-27(19-35)28(15-26)25-3-1-2-21(13-25)14-31(38)40-9-7-33-16-22-10-23(17-33)12-24(11-22)18-33/h1-6,8,13,15,20,22-24H,7,9-12,14,16-19,35H2,(H,36,37,39)
InChIKeyKUGTVYWWOLUONI-UHFFFAOYSA-N
XLogP6.29
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate?
The IUPAC name of 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate (CID 71135717) is 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate?
The InChIKey is KUGTVYWWOLUONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O3/c34-29-20-36-8-6-30(29)37-32(39)26-4-5-27(19-35)28(15-26)25-3-1-2-21(13-25)14-31(38)40-9-7-33-16-22-10-23(17-33)12-24(11-22)18-33/h1-6,8,13,15,20,22-24H,7,9-12,14,16-19,35H2,(H,36,37,39).
What are the key properties of 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate?
2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate has a molecular weight of 541.67 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate is sourced from PubChem (CID 71135717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).