N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide

C21H34N4O2 — CID 155506093

IUPACN-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1[C@H]2CN(Cc3c(C)n[nH]c3C)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H34N4O2/c1-5-15(6-2)20(26)22-9-16-18-11-25(10-17-13(3)23-24-14(17)4)12-21(18)8-7-19(16)27-21/h15-16,18-19H,5-12H2,1-4H3,(H,22,26)(H,23,24)/t16-,18+,19+,21+/m0/s1
InChIKeyJMKFQICGWASFHW-HKJQZYRSSA-N
MW374.53 g/mol
LogP2.56
Rot. Bonds7

About N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide

N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide (PubChem CID 155506093) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide
PubChem CID155506093
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1[C@H]2CN(Cc3c(C)n[nH]c3C)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H34N4O2/c1-5-15(6-2)20(26)22-9-16-18-11-25(10-17-13(3)23-24-14(17)4)12-21(18)8-7-19(16)27-21/h15-16,18-19H,5-12H2,1-4H3,(H,22,26)(H,23,24)/t16-,18+,19+,21+/m0/s1
InChIKeyJMKFQICGWASFHW-HKJQZYRSSA-N
XLogP2.56
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide (CID 155506093) is N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide is CCC(CC)C(=O)NC[C@H]1[C@H]2CN(Cc3c(C)n[nH]c3C)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide?
The InChIKey is JMKFQICGWASFHW-HKJQZYRSSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-5-15(6-2)20(26)22-9-16-18-11-25(10-17-13(3)23-24-14(17)4)12-21(18)8-7-19(16)27-21/h15-16,18-19H,5-12H2,1-4H3,(H,22,26)(H,23,24)/t16-,18+,19+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide?
N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide has a molecular weight of 374.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylbutanamide is sourced from PubChem (CID 155506093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).