5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid

C24H31N3O3 — CID 166654987

IUPAC5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid
SMILESCC[C@H](NC1COC2(CCN(Cc3ccc(C(=O)O)nc3)CC2)C1)c1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-21(19-6-4-3-5-7-19)26-20-14-24(30-17-20)10-12-27(13-11-24)16-18-8-9-22(23(28)29)25-15-18/h3-9,15,20-21,26H,2,10-14,16-17H2,1H3,(H,28,29)/t20?,21-/m0/s1
InChIKeyCDPBLUAJJDEHPL-LBAQZLPGSA-N
MW409.53 g/mol
LogP3.64
Rot. Bonds7

About 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid

5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 166654987) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid
PubChem CID166654987
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid
SMILESCC[C@H](NC1COC2(CCN(Cc3ccc(C(=O)O)nc3)CC2)C1)c1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-21(19-6-4-3-5-7-19)26-20-14-24(30-17-20)10-12-27(13-11-24)16-18-8-9-22(23(28)29)25-15-18/h3-9,15,20-21,26H,2,10-14,16-17H2,1H3,(H,28,29)/t20?,21-/m0/s1
InChIKeyCDPBLUAJJDEHPL-LBAQZLPGSA-N
XLogP3.64
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid (CID 166654987) is 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid is CC[C@H](NC1COC2(CCN(Cc3ccc(C(=O)O)nc3)CC2)C1)c1ccccc1.
What is the InChIKey of 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is CDPBLUAJJDEHPL-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-2-21(19-6-4-3-5-7-19)26-20-14-24(30-17-20)10-12-27(13-11-24)16-18-8-9-22(23(28)29)25-15-18/h3-9,15,20-21,26H,2,10-14,16-17H2,1H3,(H,28,29)/t20?,21-/m0/s1.
What are the key properties of 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid?
5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[(1S)-1-phenylpropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166654987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).