[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate

C24H38FN7O3 — CID 137208726

IUPAC[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
SMILESCN(C)CC(C)(C)COC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](CN)C1
InChIInChI=1S/C24H38FN7O3/c1-24(2,14-31(3)4)15-35-23(34)32-10-9-20(16(11-26)13-32)29-12-19(22(28)33)21(27)30-18-7-5-17(25)6-8-18/h5-8,12,16,20,29H,9-11,13-15,26H2,1-4H3,(H2,27,30)(H2,28,33)/b19-12+/t16-,20-/m1/s1
InChIKeyDMEGMLPWUKVYGX-GUPLILCFSA-N
MW491.61 g/mol
LogP1.15
Rot. Bonds10

About [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate

[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate (PubChem CID 137208726) has the molecular formula C24H38FN7O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
PubChem CID137208726
Molecular FormulaC24H38FN7O3
Molecular Weight491.61 g/mol
Exact Mass491.30
IUPAC Name[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
SMILESCN(C)CC(C)(C)COC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](CN)C1
InChIInChI=1S/C24H38FN7O3/c1-24(2,14-31(3)4)15-35-23(34)32-10-9-20(16(11-26)13-32)29-12-19(22(28)33)21(27)30-18-7-5-17(25)6-8-18/h5-8,12,16,20,29H,9-11,13-15,26H2,1-4H3,(H2,27,30)(H2,28,33)/b19-12+/t16-,20-/m1/s1
InChIKeyDMEGMLPWUKVYGX-GUPLILCFSA-N
XLogP1.15
TPSA152.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.15
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
The IUPAC name of [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate (CID 137208726) is [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate.
What is the SMILES notation for [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
The canonical SMILES for [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate is CN(C)CC(C)(C)COC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](CN)C1.
What is the InChIKey of [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
The InChIKey is DMEGMLPWUKVYGX-GUPLILCFSA-N. The full InChI is InChI=1S/C24H38FN7O3/c1-24(2,14-31(3)4)15-35-23(34)32-10-9-20(16(11-26)13-32)29-12-19(22(28)33)21(27)30-18-7-5-17(25)6-8-18/h5-8,12,16,20,29H,9-11,13-15,26H2,1-4H3,(H2,27,30)(H2,28,33)/b19-12+/t16-,20-/m1/s1.
What are the key properties of [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 1.15, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 137208726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).