cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate

C23H33FN6O3 — CID 137208693

IUPACcyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
SMILESCC1(N)CN(C(=O)OC2CCCCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C23H33FN6O3/c1-23(27)14-30(22(32)33-17-5-3-2-4-6-17)12-11-19(23)28-13-18(21(26)31)20(25)29-16-9-7-15(24)8-10-16/h7-10,13,17,19,28H,2-6,11-12,14,27H2,1H3,(H2,25,29)(H2,26,31)/b18-13+/t19-,23?/m1/s1
InChIKeyIDJMUIOZCWGDEN-UWLDITPISA-N
MW460.55 g/mol
LogP2.03
Rot. Bonds6

About cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate

cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate (PubChem CID 137208693) has the molecular formula C23H33FN6O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
PubChem CID137208693
Molecular FormulaC23H33FN6O3
Molecular Weight460.55 g/mol
Exact Mass460.26
IUPAC Namecyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
SMILESCC1(N)CN(C(=O)OC2CCCCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C23H33FN6O3/c1-23(27)14-30(22(32)33-17-5-3-2-4-6-17)12-11-19(23)28-13-18(21(26)31)20(25)29-16-9-7-15(24)8-10-16/h7-10,13,17,19,28H,2-6,11-12,14,27H2,1H3,(H2,25,29)(H2,26,31)/b18-13+/t19-,23?/m1/s1
InChIKeyIDJMUIOZCWGDEN-UWLDITPISA-N
XLogP2.03
TPSA149.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

3-Phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate
CID 123843443
Cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123927692
Cyclopentyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123934589
[4-[[3-Amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium
CID 137127227
oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208695
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(1-methylpiperidin-4-yl)methyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208703
oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208706
2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208707
(E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208708
2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
CID 137208714
(1-methylcyclopropyl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
CID 137208721

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate?
The IUPAC name of cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate (CID 137208693) is cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate is CC1(N)CN(C(=O)OC2CCCCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate?
The InChIKey is IDJMUIOZCWGDEN-UWLDITPISA-N. The full InChI is InChI=1S/C23H33FN6O3/c1-23(27)14-30(22(32)33-17-5-3-2-4-6-17)12-11-19(23)28-13-18(21(26)31)20(25)29-16-9-7-15(24)8-10-16/h7-10,13,17,19,28H,2-6,11-12,14,27H2,1H3,(H2,25,29)(H2,26,31)/b18-13+/t19-,23?/m1/s1.
What are the key properties of cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate?
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 137208693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).