4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide

C22H35N7O3 — CID 134797172

IUPAC4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)C2CCc3nnc(C4CCN(C(=O)NC(C)(C)C)CC4)n32)CC1
InChIInChI=1S/C22H35N7O3/c1-15(30)26-11-13-27(14-12-26)20(31)17-5-6-18-24-25-19(29(17)18)16-7-9-28(10-8-16)21(32)23-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,32)
InChIKeyJEHJVOIDIURDME-UHFFFAOYSA-N
MW445.57 g/mol
LogP1.14
Rot. Bonds2

About 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide

4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide (PubChem CID 134797172) has the molecular formula C22H35N7O3 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide
PubChem CID134797172
Molecular FormulaC22H35N7O3
Molecular Weight445.57 g/mol
Exact Mass445.28
IUPAC Name4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)C2CCc3nnc(C4CCN(C(=O)NC(C)(C)C)CC4)n32)CC1
InChIInChI=1S/C22H35N7O3/c1-15(30)26-11-13-27(14-12-26)20(31)17-5-6-18-24-25-19(29(17)18)16-7-9-28(10-8-16)21(32)23-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,32)
InChIKeyJEHJVOIDIURDME-UHFFFAOYSA-N
XLogP1.14
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide (CID 134797172) is 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide is CC(=O)N1CCN(C(=O)C2CCc3nnc(C4CCN(C(=O)NC(C)(C)C)CC4)n32)CC1.
What is the InChIKey of 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide?
The InChIKey is JEHJVOIDIURDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O3/c1-15(30)26-11-13-27(14-12-26)20(31)17-5-6-18-24-25-19(29(17)18)16-7-9-28(10-8-16)21(32)23-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,32).
What are the key properties of 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide?
4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide is sourced from PubChem (CID 134797172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).