6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid

C22H27N3O3 — CID 164643189

IUPAC6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NC[C@H]2CN(Cc3ccccc3)CC23CCOCC3)n1
InChIInChI=1S/C22H27N3O3/c26-21(27)19-7-4-8-20(24-19)23-13-18-15-25(14-17-5-2-1-3-6-17)16-22(18)9-11-28-12-10-22/h1-8,18H,9-16H2,(H,23,24)(H,26,27)/t18-/m0/s1
InChIKeyWNDXCNPHLTWTDQ-SFHVURJKSA-N
MW381.48 g/mol
LogP3.12
Rot. Bonds6

About 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid

6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid (PubChem CID 164643189) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid
PubChem CID164643189
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NC[C@H]2CN(Cc3ccccc3)CC23CCOCC3)n1
InChIInChI=1S/C22H27N3O3/c26-21(27)19-7-4-8-20(24-19)23-13-18-15-25(14-17-5-2-1-3-6-17)16-22(18)9-11-28-12-10-22/h1-8,18H,9-16H2,(H,23,24)(H,26,27)/t18-/m0/s1
InChIKeyWNDXCNPHLTWTDQ-SFHVURJKSA-N
XLogP3.12
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid (CID 164643189) is 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid is O=C(O)c1cccc(NC[C@H]2CN(Cc3ccccc3)CC23CCOCC3)n1.
What is the InChIKey of 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid?
The InChIKey is WNDXCNPHLTWTDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-21(27)19-7-4-8-20(24-19)23-13-18-15-25(14-17-5-2-1-3-6-17)16-22(18)9-11-28-12-10-22/h1-8,18H,9-16H2,(H,23,24)(H,26,27)/t18-/m0/s1.
What are the key properties of 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid?
6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 164643189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).