tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate

C24H29ClN4O5 — CID 140894616

IUPACtert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C24H29ClN4O5/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyCJSOOTCFAFGYPO-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 140894616) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
PubChem CID140894616
Molecular FormulaC24H29ClN4O5
Molecular Weight488.97 g/mol
Exact Mass488.18
IUPAC Nametert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C24H29ClN4O5/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyCJSOOTCFAFGYPO-UHFFFAOYSA-N
XLogP4.20
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate (CID 140894616) is tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2)nc1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is CJSOOTCFAFGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 488.97 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140894616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).