(E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

C20H22N4O2 — CID 155739635

IUPAC(E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESNCc1cccc(N2CC3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)n1
InChIInChI=1S/C20H22N4O2/c21-11-14-4-3-7-20(22-14)24-13-15-10-16(24)12-23(15)9-8-19(26)17-5-1-2-6-18(17)25/h1-9,15-16,25H,10-13,21H2/b9-8+/t15?,16-/m0/s1
InChIKeyCDDBTCCEPZGWJO-SYPCVBPQSA-N
MW350.42 g/mol
LogP1.91
Rot. Bonds5

About (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 155739635) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID155739635
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESNCc1cccc(N2CC3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)n1
InChIInChI=1S/C20H22N4O2/c21-11-14-4-3-7-20(22-14)24-13-15-10-16(24)12-23(15)9-8-19(26)17-5-1-2-6-18(17)25/h1-9,15-16,25H,10-13,21H2/b9-8+/t15?,16-/m0/s1
InChIKeyCDDBTCCEPZGWJO-SYPCVBPQSA-N
XLogP1.91
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 155739635) is (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one is NCc1cccc(N2CC3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)n1.
What is the InChIKey of (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is CDDBTCCEPZGWJO-SYPCVBPQSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-11-14-4-3-7-20(22-14)24-13-15-10-16(24)12-23(15)9-8-19(26)17-5-1-2-6-18(17)25/h1-9,15-16,25H,10-13,21H2/b9-8+/t15?,16-/m0/s1.
What are the key properties of (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 350.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155739635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).