tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C27H37N5O4 — CID 56514391

IUPACtert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)36-26(35)31-14-11-22(12-15-31)32-13-7-10-23(32)25(34)28-20-24(33)30-18-16-29(17-19-30)21-8-5-4-6-9-21/h4-10,13,22H,11-12,14-20H2,1-3H3,(H,28,34)
InChIKeyJXSNBAUYZXUZBW-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56514391) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56514391
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Nametert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)36-26(35)31-14-11-22(12-15-31)32-13-7-10-23(32)25(34)28-20-24(33)30-18-16-29(17-19-30)21-8-5-4-6-9-21/h4-10,13,22H,11-12,14-20H2,1-3H3,(H,28,34)
InChIKeyJXSNBAUYZXUZBW-UHFFFAOYSA-N
XLogP3.14
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56514391) is tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is JXSNBAUYZXUZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-27(2,3)36-26(35)31-14-11-22(12-15-31)32-13-7-10-23(32)25(34)28-20-24(33)30-18-16-29(17-19-30)21-8-5-4-6-9-21/h4-10,13,22H,11-12,14-20H2,1-3H3,(H,28,34).
What are the key properties of tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56514391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).