3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide

C23H39N5O2 — CID 126736769

IUPAC3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C23H39N5O2/c1-22(2,3)19-12-18(27(7)26-19)21(30)24-13-15-10-16-8-9-17(11-15)28(16)14-20(29)25-23(4,5)6/h12,15-17H,8-11,13-14H2,1-7H3,(H,24,30)(H,25,29)/t15?,16-,17+
InChIKeyIVSKYWUZWNEKJL-ALOPSCKCSA-N
MW417.60 g/mol
LogP2.61
Rot. Bonds5

About 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 126736769) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID126736769
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C23H39N5O2/c1-22(2,3)19-12-18(27(7)26-19)21(30)24-13-15-10-16-8-9-17(11-15)28(16)14-20(29)25-23(4,5)6/h12,15-17H,8-11,13-14H2,1-7H3,(H,24,30)(H,25,29)/t15?,16-,17+
InChIKeyIVSKYWUZWNEKJL-ALOPSCKCSA-N
XLogP2.61
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide (CID 126736769) is 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is IVSKYWUZWNEKJL-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-22(2,3)19-12-18(27(7)26-19)21(30)24-13-15-10-16-8-9-17(11-15)28(16)14-20(29)25-23(4,5)6/h12,15-17H,8-11,13-14H2,1-7H3,(H,24,30)(H,25,29)/t15?,16-,17+.
What are the key properties of 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 126736769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).