[(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate

C27H42N4O4 — CID 152636758

IUPAC[(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate
SMILESCOc1c(C)cc(C[C@@H](OC(=O)N2CCCCC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C
InChIInChI=1S/C27H42N4O4/c1-20-17-22(18-21(2)25(20)34-3)19-24(35-27(33)31-11-5-4-6-12-31)26(32)30-15-13-29(14-16-30)23-7-9-28-10-8-23/h17-18,23-24,28H,4-16,19H2,1-3H3/t24-/m1/s1
InChIKeyZERTWRBSGADQFI-XMMPIXPASA-N
MW486.66 g/mol
LogP2.74
Rot. Bonds6

About [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate

[(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate (PubChem CID 152636758) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate
PubChem CID152636758
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Name[(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate
SMILESCOc1c(C)cc(C[C@@H](OC(=O)N2CCCCC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C
InChIInChI=1S/C27H42N4O4/c1-20-17-22(18-21(2)25(20)34-3)19-24(35-27(33)31-11-5-4-6-12-31)26(32)30-15-13-29(14-16-30)23-7-9-28-10-8-23/h17-18,23-24,28H,4-16,19H2,1-3H3/t24-/m1/s1
InChIKeyZERTWRBSGADQFI-XMMPIXPASA-N
XLogP2.74
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301988
[3-(3,5-dibromo-4-methylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301581
[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
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981
[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-1-oxopropan-2-yl] piperidine-1-carboxylate
CID 141152240
tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 67273862
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814600
[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59424405
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814490
[2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium
CID 143117205
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 71048827
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 135540793

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate (CID 152636758) is [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate is COc1c(C)cc(C[C@@H](OC(=O)N2CCCCC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C.
What is the InChIKey of [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate?
The InChIKey is ZERTWRBSGADQFI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H42N4O4/c1-20-17-22(18-21(2)25(20)34-3)19-24(35-27(33)31-11-5-4-6-12-31)26(32)30-15-13-29(14-16-30)23-7-9-28-10-8-23/h17-18,23-24,28H,4-16,19H2,1-3H3/t24-/m1/s1.
What are the key properties of [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate?
[(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-methoxy-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] piperidine-1-carboxylate is sourced from PubChem (CID 152636758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).