1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide

C23H29N5O3 — CID 16670461

IUPAC1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide
SMILESCC(C)(C)C1=NN(CC(=O)N2CCC(C(N)=O)CC2)C(=O)c2cc3ccccc3n2C1
InChIInChI=1S/C23H29N5O3/c1-23(2,3)19-13-27-17-7-5-4-6-16(17)12-18(27)22(31)28(25-19)14-20(29)26-10-8-15(9-11-26)21(24)30/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,24,30)
InChIKeyKUOYEDBGHCVFGY-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.22
Rot. Bonds3

About 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide

1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide (PubChem CID 16670461) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide
PubChem CID16670461
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide
SMILESCC(C)(C)C1=NN(CC(=O)N2CCC(C(N)=O)CC2)C(=O)c2cc3ccccc3n2C1
InChIInChI=1S/C23H29N5O3/c1-23(2,3)19-13-27-17-7-5-4-6-16(17)12-18(27)22(31)28(25-19)14-20(29)26-10-8-15(9-11-26)21(24)30/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,24,30)
InChIKeyKUOYEDBGHCVFGY-UHFFFAOYSA-N
XLogP2.22
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide (CID 16670461) is 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide is CC(C)(C)C1=NN(CC(=O)N2CCC(C(N)=O)CC2)C(=O)c2cc3ccccc3n2C1.
What is the InChIKey of 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is KUOYEDBGHCVFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-23(2,3)19-13-27-17-7-5-4-6-16(17)12-18(27)22(31)28(25-19)14-20(29)26-10-8-15(9-11-26)21(24)30/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,24,30).
What are the key properties of 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide?
1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 16670461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).