N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide

C22H31N3O4 — CID 155498216

IUPACN-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide
SMILESCCOCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cnc(C)c(C)c3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C22H31N3O4/c1-4-28-8-6-20(26)25-12-18-17(19-5-7-22(18,13-25)29-19)11-24-21(27)16-9-14(2)15(3)23-10-16/h9-10,17-19H,4-8,11-13H2,1-3H3,(H,24,27)/t17-,18+,19+,22+/m0/s1
InChIKeyPRYULIHYAZPRLV-JZJXAQOMSA-N
MW401.51 g/mol
LogP1.86
Rot. Bonds7

About N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide

N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide (PubChem CID 155498216) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide
PubChem CID155498216
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide
SMILESCCOCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cnc(C)c(C)c3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C22H31N3O4/c1-4-28-8-6-20(26)25-12-18-17(19-5-7-22(18,13-25)29-19)11-24-21(27)16-9-14(2)15(3)23-10-16/h9-10,17-19H,4-8,11-13H2,1-3H3,(H,24,27)/t17-,18+,19+,22+/m0/s1
InChIKeyPRYULIHYAZPRLV-JZJXAQOMSA-N
XLogP1.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide (CID 155498216) is N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide is CCOCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cnc(C)c(C)c3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide?
The InChIKey is PRYULIHYAZPRLV-JZJXAQOMSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-28-8-6-20(26)25-12-18-17(19-5-7-22(18,13-25)29-19)11-24-21(27)16-9-14(2)15(3)23-10-16/h9-10,17-19H,4-8,11-13H2,1-3H3,(H,24,27)/t17-,18+,19+,22+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155498216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).