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

C28H49N5O4 — CID 90462682

IUPACtert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCC(C)CC(=O)N1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H49N5O4/c1-21(2)18-24(34)32-13-11-22(12-14-32)26-23(20-33(29-26)25-10-8-9-17-36-25)19-30(6)15-16-31(7)27(35)37-28(3,4)5/h20-22,25H,8-19H2,1-7H3
InChIKeySOOLVGAKDIREPM-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.63
Rot. Bonds9

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

tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 90462682) has the molecular formula C28H49N5O4 and a molecular weight of 519.73 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
PubChem CID90462682
Molecular FormulaC28H49N5O4
Molecular Weight519.73 g/mol
Exact Mass519.38
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCC(C)CC(=O)N1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H49N5O4/c1-21(2)18-24(34)32-13-11-22(12-14-32)26-23(20-33(29-26)25-10-8-9-17-36-25)19-30(6)15-16-31(7)27(35)37-28(3,4)5/h20-22,25H,8-19H2,1-7H3
InChIKeySOOLVGAKDIREPM-UHFFFAOYSA-N
XLogP4.63
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 155526799
ethyl 4-(4,5,6,7-tetrahydro-2H-indazol-2-ylacetyl)piperazine-1-carboxylate
CID 3237937
[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(oxan-4-yl)methanone
CID 118739390
tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 118963120
tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 169095641
tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 169095669
Tert-butyl 4-[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 178549543
ethyl 4-{[3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}piperazine-1-carboxylate
CID 17095993
Ethyl 1-[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]piperidine-4-carboxylate
CID 53298251
[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(oxan-4-yl)methanone
CID 131659017
tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58486612
tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 90460335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 90462682) is tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate is CC(C)CC(=O)N1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The InChIKey is SOOLVGAKDIREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5O4/c1-21(2)18-24(34)32-13-11-22(12-14-32)26-23(20-33(29-26)25-10-8-9-17-36-25)19-30(6)15-16-31(7)27(35)37-28(3,4)5/h20-22,25H,8-19H2,1-7H3.
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 519.73 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 90462682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).