methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid

C23H41N5O3 — CID 90460490

IUPACmethyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
SMILESCC(C)CN1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CC1
InChIInChI=1S/C23H41N5O3/c1-18(2)15-27-10-8-19(9-11-27)22-20(16-25(3)12-13-26(4)23(29)30)17-28(24-22)21-7-5-6-14-31-21/h17-19,21H,5-16H2,1-4H3,(H,29,30)
InChIKeyWGDYVNWDDNARPZ-UHFFFAOYSA-N
MW435.61 g/mol
LogP3.46
Rot. Bonds9

About methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid

methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid (PubChem CID 90460490) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
PubChem CID90460490
Molecular FormulaC23H41N5O3
Molecular Weight435.61 g/mol
Exact Mass435.32
IUPAC Namemethyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
SMILESCC(C)CN1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CC1
InChIInChI=1S/C23H41N5O3/c1-18(2)15-27-10-8-19(9-11-27)22-20(16-25(3)12-13-26(4)23(29)30)17-28(24-22)21-7-5-6-14-31-21/h17-19,21H,5-16H2,1-4H3,(H,29,30)
InChIKeyWGDYVNWDDNARPZ-UHFFFAOYSA-N
XLogP3.46
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
The IUPAC name of methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid (CID 90460490) is methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid is CC(C)CN1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CC1.
What is the InChIKey of methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
The InChIKey is WGDYVNWDDNARPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O3/c1-18(2)15-27-10-8-19(9-11-27)22-20(16-25(3)12-13-26(4)23(29)30)17-28(24-22)21-7-5-6-14-31-21/h17-19,21H,5-16H2,1-4H3,(H,29,30).
What are the key properties of methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid has a molecular weight of 435.61 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[methyl-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 90460490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).