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

C20H33N5O2 — CID 126736699

IUPACN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)n(C)n1
InChIInChI=1S/C20H33N5O2/c1-13-8-17(24(5)23-13)19(27)21-11-14-9-15-6-7-16(10-14)25(15)12-18(26)22-20(2,3)4/h8,14-16H,6-7,9-12H2,1-5H3,(H,21,27)(H,22,26)/t14?,15-,16+
InChIKeySQIJXUHUGXXASR-MQVJKMGUSA-N
MW375.52 g/mol
LogP1.62
Rot. Bonds5

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

N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 126736699) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID126736699
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)n(C)n1
InChIInChI=1S/C20H33N5O2/c1-13-8-17(24(5)23-13)19(27)21-11-14-9-15-6-7-16(10-14)25(15)12-18(26)22-20(2,3)4/h8,14-16H,6-7,9-12H2,1-5H3,(H,21,27)(H,22,26)/t14?,15-,16+
InChIKeySQIJXUHUGXXASR-MQVJKMGUSA-N
XLogP1.62
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (CID 126736699) is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)n(C)n1.
What is the InChIKey of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is SQIJXUHUGXXASR-MQVJKMGUSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-13-8-17(24(5)23-13)19(27)21-11-14-9-15-6-7-16(10-14)25(15)12-18(26)22-20(2,3)4/h8,14-16H,6-7,9-12H2,1-5H3,(H,21,27)(H,22,26)/t14?,15-,16+.
What are the key properties of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 126736699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).