tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate

C24H34N6O3 — CID 47092388

IUPACtert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCCC3C(C)NC(=O)OC(C)(C)C)n21
InChIInChI=1S/C24H34N6O3/c1-15-10-11-19-17(13-15)21(31)28(6)22-27-26-20(30(19)22)14-29-12-8-7-9-18(29)16(2)25-23(32)33-24(3,4)5/h10-11,13,16,18H,7-9,12,14H2,1-6H3,(H,25,32)
InChIKeyZDZVLCAVFUMUDJ-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate

tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate (PubChem CID 47092388) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate
PubChem CID47092388
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Nametert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCCC3C(C)NC(=O)OC(C)(C)C)n21
InChIInChI=1S/C24H34N6O3/c1-15-10-11-19-17(13-15)21(31)28(6)22-27-26-20(30(19)22)14-29-12-8-7-9-18(29)16(2)25-23(32)33-24(3,4)5/h10-11,13,16,18H,7-9,12,14H2,1-6H3,(H,25,32)
InChIKeyZDZVLCAVFUMUDJ-UHFFFAOYSA-N
XLogP3.16
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate (CID 47092388) is tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCCC3C(C)NC(=O)OC(C)(C)C)n21.
What is the InChIKey of tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate?
The InChIKey is ZDZVLCAVFUMUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-15-10-11-19-17(13-15)21(31)28(6)22-27-26-20(30(19)22)14-29-12-8-7-9-18(29)16(2)25-23(32)33-24(3,4)5/h10-11,13,16,18H,7-9,12,14H2,1-6H3,(H,25,32).
What are the key properties of tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate has a molecular weight of 454.58 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 47092388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).