[1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

C25H29N5O4 — CID 143117210

IUPAC[1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(C=O)OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)cc(N)c1N
InChIInChI=1S/C25H29N5O4/c1-16-11-17(13-21(26)23(16)27)12-20(15-31)34-25(33)29-9-7-19(8-10-29)30-14-22(28-24(30)32)18-5-3-2-4-6-18/h2-6,11,13-15,19-20H,7-10,12,26-27H2,1H3,(H,28,32)
InChIKeyMQZUDWPYLQZQSZ-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.90
Rot. Bonds6

About [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

[1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (PubChem CID 143117210) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
PubChem CID143117210
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name[1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(C=O)OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)cc(N)c1N
InChIInChI=1S/C25H29N5O4/c1-16-11-17(13-21(26)23(16)27)12-20(15-31)34-25(33)29-9-7-19(8-10-29)30-14-22(28-24(30)32)18-5-3-2-4-6-18/h2-6,11,13-15,19-20H,7-10,12,26-27H2,1H3,(H,28,32)
InChIKeyMQZUDWPYLQZQSZ-UHFFFAOYSA-N
XLogP2.90
TPSA136.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(4-cyclohexylpiperazin-1-yl)-3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 59424344
[3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate;[3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
CID 162082354
[(2R)-3-(1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 59258094
[3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate
CID 143117235
N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 10055970
tert-butyl 4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 18321429
[3-(3,4-diamino-5-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68610375
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11721849
(Z)-2-(2,3-dimethylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]amino]-N,N-dimethylprop-2-enamide
CID 155112461
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11563987
[(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143112377
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 22945456

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (CID 143117210) is [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is Cc1cc(CC(C=O)OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)cc(N)c1N.
What is the InChIKey of [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The InChIKey is MQZUDWPYLQZQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16-11-17(13-21(26)23(16)27)12-20(15-31)34-25(33)29-9-7-19(8-10-29)30-14-22(28-24(30)32)18-5-3-2-4-6-18/h2-6,11,13-15,19-20H,7-10,12,26-27H2,1H3,(H,28,32).
What are the key properties of [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
[1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-diamino-5-methylphenyl)-3-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143117210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).