4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid

C21H29N3O4 — CID 155507548

IUPAC4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid
SMILESCCCCCC(=O)NC[C@H]1[C@H]2CN(c3ccnc(C(=O)O)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H29N3O4/c1-2-3-4-5-19(25)23-11-15-16-12-24(13-21(16)8-6-18(15)28-21)14-7-9-22-17(10-14)20(26)27/h7,9-10,15-16,18H,2-6,8,11-13H2,1H3,(H,23,25)(H,26,27)/t15-,16+,18+,21+/m0/s1
InChIKeyOIVWBUBNYJNOJQ-LTVCHDBBSA-N
MW387.48 g/mol
LogP2.46
Rot. Bonds8

About 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid

4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid (PubChem CID 155507548) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid
PubChem CID155507548
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid
SMILESCCCCCC(=O)NC[C@H]1[C@H]2CN(c3ccnc(C(=O)O)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H29N3O4/c1-2-3-4-5-19(25)23-11-15-16-12-24(13-21(16)8-6-18(15)28-21)14-7-9-22-17(10-14)20(26)27/h7,9-10,15-16,18H,2-6,8,11-13H2,1H3,(H,23,25)(H,26,27)/t15-,16+,18+,21+/m0/s1
InChIKeyOIVWBUBNYJNOJQ-LTVCHDBBSA-N
XLogP2.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
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 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid (CID 155507548) is 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid is CCCCCC(=O)NC[C@H]1[C@H]2CN(c3ccnc(C(=O)O)c3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid?
The InChIKey is OIVWBUBNYJNOJQ-LTVCHDBBSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-3-4-5-19(25)23-11-15-16-12-24(13-21(16)8-6-18(15)28-21)14-7-9-22-17(10-14)20(26)27/h7,9-10,15-16,18H,2-6,8,11-13H2,1H3,(H,23,25)(H,26,27)/t15-,16+,18+,21+/m0/s1.
What are the key properties of 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid?
4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155507548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).