ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

C25H33N5O4 — CID 23995542

IUPACethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NC(=O)c3ccccc3-n3cccc3)CCNCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-2-34-24(33)30-17-9-19(10-18-30)27-23(32)25(11-13-26-14-12-25)28-22(31)20-7-3-4-8-21(20)29-15-5-6-16-29/h3-8,15-16,19,26H,2,9-14,17-18H2,1H3,(H,27,32)(H,28,31)
InChIKeyMDZSAAOKEGUZRX-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.07
Rot. Bonds6

About ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 23995542) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID23995542
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Nameethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NC(=O)c3ccccc3-n3cccc3)CCNCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-2-34-24(33)30-17-9-19(10-18-30)27-23(32)25(11-13-26-14-12-25)28-22(31)20-7-3-4-8-21(20)29-15-5-6-16-29/h3-8,15-16,19,26H,2,9-14,17-18H2,1H3,(H,27,32)(H,28,31)
InChIKeyMDZSAAOKEGUZRX-UHFFFAOYSA-N
XLogP2.07
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 23995542) is ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2(NC(=O)c3ccccc3-n3cccc3)CCNCC2)CC1.
What is the InChIKey of ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is MDZSAAOKEGUZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-2-34-24(33)30-17-9-19(10-18-30)27-23(32)25(11-13-26-14-12-25)28-22(31)20-7-3-4-8-21(20)29-15-5-6-16-29/h3-8,15-16,19,26H,2,9-14,17-18H2,1H3,(H,27,32)(H,28,31).
What are the key properties of ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 23995542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).