2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate

C23H32FN7O4 — CID 137208729

IUPAC2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate
SMILES[H]/N=C/[C@@H]1CN(C(=O)OCCN2CCOCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C23H32FN7O4/c24-17-1-3-18(4-2-17)29-21(26)19(22(27)32)14-28-20-5-6-31(15-16(20)13-25)23(33)35-12-9-30-7-10-34-11-8-30/h1-4,13-14,16,20,25,28H,5-12,15H2,(H2,26,29)(H2,27,32)/b19-14+,25-13+/t16-,20-/m1/s1
InChIKeyMQDHAPARMZRLKL-HGKLXJAASA-N
MW489.55 g/mol
LogP0.58
Rot. Bonds9

About 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate

2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate (PubChem CID 137208729) has the molecular formula C23H32FN7O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate
PubChem CID137208729
Molecular FormulaC23H32FN7O4
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate
SMILES[H]/N=C/[C@@H]1CN(C(=O)OCCN2CCOCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C23H32FN7O4/c24-17-1-3-18(4-2-17)29-21(26)19(22(27)32)14-28-20-5-6-31(15-16(20)13-25)23(33)35-12-9-30-7-10-34-11-8-30/h1-4,13-14,16,20,25,28H,5-12,15H2,(H2,26,29)(H2,27,32)/b19-14+,25-13+/t16-,20-/m1/s1
InChIKeyMQDHAPARMZRLKL-HGKLXJAASA-N
XLogP0.58
TPSA159.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate (CID 137208729) is 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate is [H]/N=C/[C@@H]1CN(C(=O)OCCN2CCOCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate?
The InChIKey is MQDHAPARMZRLKL-HGKLXJAASA-N. The full InChI is InChI=1S/C23H32FN7O4/c24-17-1-3-18(4-2-17)29-21(26)19(22(27)32)14-28-20-5-6-31(15-16(20)13-25)23(33)35-12-9-30-7-10-34-11-8-30/h1-4,13-14,16,20,25,28H,5-12,15H2,(H2,26,29)(H2,27,32)/b19-14+,25-13+/t16-,20-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate?
2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate is sourced from PubChem (CID 137208729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).