3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide

C21H32N4O3 — CID 155495760

IUPAC3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCc1ccn(CC(=O)N2C[C@@H]3[C@H](CNC(=O)CC(C)(C)C)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H32N4O3/c1-14-6-8-25(23-14)12-19(27)24-11-16-15(10-22-18(26)9-20(2,3)4)17-5-7-21(16,13-24)28-17/h6,8,15-17H,5,7,9-13H2,1-4H3,(H,22,26)/t15-,16+,17+,21+/m0/s1
InChIKeyWADYQNVWBLYOAN-BIZBXSGISA-N
MW388.51 g/mol
LogP1.75
Rot. Bonds5

About 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide

3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (PubChem CID 155495760) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
PubChem CID155495760
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCc1ccn(CC(=O)N2C[C@@H]3[C@H](CNC(=O)CC(C)(C)C)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H32N4O3/c1-14-6-8-25(23-14)12-19(27)24-11-16-15(10-22-18(26)9-20(2,3)4)17-5-7-21(16,13-24)28-17/h6,8,15-17H,5,7,9-13H2,1-4H3,(H,22,26)/t15-,16+,17+,21+/m0/s1
InChIKeyWADYQNVWBLYOAN-BIZBXSGISA-N
XLogP1.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (CID 155495760) is 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is Cc1ccn(CC(=O)N2C[C@@H]3[C@H](CNC(=O)CC(C)(C)C)[C@H]4CC[C@]3(C2)O4)n1.
What is the InChIKey of 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The InChIKey is WADYQNVWBLYOAN-BIZBXSGISA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14-6-8-25(23-14)12-19(27)24-11-16-15(10-22-18(26)9-20(2,3)4)17-5-7-21(16,13-24)28-17/h6,8,15-17H,5,7,9-13H2,1-4H3,(H,22,26)/t15-,16+,17+,21+/m0/s1.
What are the key properties of 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide has a molecular weight of 388.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is sourced from PubChem (CID 155495760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).