tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C24H45N5O3 — CID 21060563

IUPACtert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C24H45N5O3/c1-24(2,3)32-23(31)25-21(18-19-6-10-26(4)11-7-19)22(30)29-16-14-28(15-17-29)20-8-12-27(5)13-9-20/h19-21H,6-18H2,1-5H3,(H,25,31)/t21-/m1/s1
InChIKeyNUKUMJUWQMTHIR-OAQYLSRUSA-N
MW451.66 g/mol
LogP1.85
Rot. Bonds5

About tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 21060563) has the molecular formula C24H45N5O3 and a molecular weight of 451.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID21060563
Molecular FormulaC24H45N5O3
Molecular Weight451.66 g/mol
Exact Mass451.35
IUPAC Nametert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C24H45N5O3/c1-24(2,3)32-23(31)25-21(18-19-6-10-26(4)11-7-19)22(30)29-16-14-28(15-17-29)20-8-12-27(5)13-9-20/h19-21H,6-18H2,1-5H3,(H,25,31)/t21-/m1/s1
InChIKeyNUKUMJUWQMTHIR-OAQYLSRUSA-N
XLogP1.85
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 21060563) is tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CN1CCC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C3CCN(C)CC3)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is NUKUMJUWQMTHIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H45N5O3/c1-24(2,3)32-23(31)25-21(18-19-6-10-26(4)11-7-19)22(30)29-16-14-28(15-17-29)20-8-12-27(5)13-9-20/h19-21H,6-18H2,1-5H3,(H,25,31)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 451.66 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 21060563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).