tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate

C23H33N5O2 — CID 59216150

IUPACtert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nnc(C3(c4ccccc4)CC3)n2C)CC1
InChIInChI=1S/C23H33N5O2/c1-22(2,3)30-21(29)26(4)18-11-15-28(16-12-18)20-25-24-19(27(20)5)23(13-14-23)17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3
InChIKeyPIMGKBNRWYXBLF-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate

tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate (PubChem CID 59216150) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate
PubChem CID59216150
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nametert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nnc(C3(c4ccccc4)CC3)n2C)CC1
InChIInChI=1S/C23H33N5O2/c1-22(2,3)30-21(29)26(4)18-11-15-28(16-12-18)20-25-24-19(27(20)5)23(13-14-23)17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3
InChIKeyPIMGKBNRWYXBLF-UHFFFAOYSA-N
XLogP3.73
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate (CID 59216150) is tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2nnc(C3(c4ccccc4)CC3)n2C)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate?
The InChIKey is PIMGKBNRWYXBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-22(2,3)30-21(29)26(4)18-11-15-28(16-12-18)20-25-24-19(27(20)5)23(13-14-23)17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate?
tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate has a molecular weight of 411.55 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59216150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).