(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

C23H34FN7O3 — CID 137208703

IUPAC(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
SMILESCN1CCC(COC(=O)N2CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)[C@H](N)C2)CC1
InChIInChI=1S/C23H34FN7O3/c1-30-9-6-15(7-10-30)14-34-23(33)31-11-8-20(19(25)13-31)28-12-18(22(27)32)21(26)29-17-4-2-16(24)3-5-17/h2-5,12,15,19-20,28H,6-11,13-14,25H2,1H3,(H2,26,29)(H2,27,32)/b18-12+/t19-,20-/m1/s1
InChIKeyVTXGUZRWOZDLBP-WJZSJHQNSA-N
MW475.57 g/mol
LogP0.65
Rot. Bonds7

About (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

(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 (PubChem CID 137208703) has the molecular formula C23H34FN7O3 and a molecular weight of 475.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137208703
Molecular FormulaC23H34FN7O3
Molecular Weight475.57 g/mol
Exact Mass475.27
IUPAC Name(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
SMILESCN1CCC(COC(=O)N2CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)[C@H](N)C2)CC1
InChIInChI=1S/C23H34FN7O3/c1-30-9-6-15(7-10-30)14-34-23(33)31-11-8-20(19(25)13-31)28-12-18(22(27)32)21(26)29-17-4-2-16(24)3-5-17/h2-5,12,15,19-20,28H,6-11,13-14,25H2,1H3,(H2,26,29)(H2,27,32)/b18-12+/t19-,20-/m1/s1
InChIKeyVTXGUZRWOZDLBP-WJZSJHQNSA-N
XLogP0.65
TPSA152.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC(COC(=O)N2CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)[C@H](N)C2)CC1.
What is the InChIKey of (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?
The InChIKey is VTXGUZRWOZDLBP-WJZSJHQNSA-N. The full InChI is InChI=1S/C23H34FN7O3/c1-30-9-6-15(7-10-30)14-34-23(33)31-11-8-20(19(25)13-31)28-12-18(22(27)32)21(26)29-17-4-2-16(24)3-5-17/h2-5,12,15,19-20,28H,6-11,13-14,25H2,1H3,(H2,26,29)(H2,27,32)/b18-12+/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.57 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137208703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).