tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate

C23H41N5O3 — CID 90460971

IUPACtert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1CCNCC1
InChIInChI=1S/C23H41N5O3/c1-23(2,3)31-22(29)27(5)14-13-26(4)16-19-17-28(20-8-6-7-15-30-20)25-21(19)18-9-11-24-12-10-18/h17-18,20,24H,6-16H2,1-5H3/t20-/m1/s1
InChIKeyACIUPAOSXZTUPX-HXUWFJFHSA-N
MW435.61 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 90460971) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate
PubChem CID90460971
Molecular FormulaC23H41N5O3
Molecular Weight435.61 g/mol
Exact Mass435.32
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1CCNCC1
InChIInChI=1S/C23H41N5O3/c1-23(2,3)31-22(29)27(5)14-13-26(4)16-19-17-28(20-8-6-7-15-30-20)25-21(19)18-9-11-24-12-10-18/h17-18,20,24H,6-16H2,1-5H3/t20-/m1/s1
InChIKeyACIUPAOSXZTUPX-HXUWFJFHSA-N
XLogP3.35
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 90460971) is tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1CCNCC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate?
The InChIKey is ACIUPAOSXZTUPX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H41N5O3/c1-23(2,3)31-22(29)27(5)14-13-26(4)16-19-17-28(20-8-6-7-15-30-20)25-21(19)18-9-11-24-12-10-18/h17-18,20,24H,6-16H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 435.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 90460971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).