5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one

C17H23ClN4O2 — CID 159725830

IUPAC5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one
SMILES[H]/N=C(/C(=O)Cc1ccc([C@@H]2CNCCO2)nc1)C(Cl)=C(N)CCC
InChIInChI=1S/C17H23ClN4O2/c1-2-3-12(19)16(18)17(20)14(23)8-11-4-5-13(22-9-11)15-10-21-6-7-24-15/h4-5,9,15,20-21H,2-3,6-8,10,19H2,1H3/b16-12?,20-17-/t15-/m0/s1
InChIKeyYRTMRWUXXALZSS-HMTPMTKISA-N
MW350.85 g/mol
LogP2.08
Rot. Bonds7

About 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one

5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one (PubChem CID 159725830) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one.

Molecular Properties

Compound Name5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one
PubChem CID159725830
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one
SMILES[H]/N=C(/C(=O)Cc1ccc([C@@H]2CNCCO2)nc1)C(Cl)=C(N)CCC
InChIInChI=1S/C17H23ClN4O2/c1-2-3-12(19)16(18)17(20)14(23)8-11-4-5-13(22-9-11)15-10-21-6-7-24-15/h4-5,9,15,20-21H,2-3,6-8,10,19H2,1H3/b16-12?,20-17-/t15-/m0/s1
InChIKeyYRTMRWUXXALZSS-HMTPMTKISA-N
XLogP2.08
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-amino-4-chloro-3-imino-1-(6-morpholin-2-yl-3-pyridinyl)oct-4-en-2-one
CID 159725831
5-amino-3-imino-4-methyl-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]hept-4-en-2-one
CID 152948224
(E)-2-amino-3-chloro-4-imino-N-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]pent-2-enamide
CID 145452915
1-(4-chloro-5-propan-2-yl-1H-pyrazol-3-yl)-2-[6-[(2R)-morpholin-2-yl]-3-pyridinyl]ethanone
CID 159544218
4-chloro-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]-3-propylpyrazole-5-carboxamide
CID 134518390
(2R)-2-[5-[(5-bromo-2-pyridinyl)methyl]-2-pyridinyl]morpholine
CID 153159323
(2S)-2-[5-[(5-bromo-2-pyridinyl)methyl]-2-pyridinyl]morpholine
CID 161462801
2-[6-[(2R)-morpholin-2-yl]-3-pyridinyl]-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethanone
CID 158428533
2-(6-tert-butylpyridazin-3-yl)morpholine
CID 140941619
1-(6-chloro-3-pyridinyl)-2-[4-[(2R)-morpholin-2-yl]phenyl]ethanone
CID 58315544
3-[6-[(2R)-morpholin-2-yl]-2-pyridinyl]benzamide
CID 124977411
2-(2-methylpyrimidin-4-yl)morpholine
CID 66509815

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one?
The IUPAC name of 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one (CID 159725830) is 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one.
What is the SMILES notation for 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one?
The canonical SMILES for 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one is [H]/N=C(/C(=O)Cc1ccc([C@@H]2CNCCO2)nc1)C(Cl)=C(N)CCC.
What is the InChIKey of 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one?
The InChIKey is YRTMRWUXXALZSS-HMTPMTKISA-N. The full InChI is InChI=1S/C17H23ClN4O2/c1-2-3-12(19)16(18)17(20)14(23)8-11-4-5-13(22-9-11)15-10-21-6-7-24-15/h4-5,9,15,20-21H,2-3,6-8,10,19H2,1H3/b16-12?,20-17-/t15-/m0/s1.
What are the key properties of 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one?
5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one has a molecular weight of 350.85 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-3-imino-1-[6-[(2S)-morpholin-2-yl]-3-pyridinyl]oct-4-en-2-one is sourced from PubChem (CID 159725830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).