2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane

C24H39N3O3 — CID 144871969

IUPAC2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.CC.CC.O=C(O)c1cccnc1N[C@@H]1CCCN(C(=O)C2=CCCC=C2)C1
InChIInChI=1S/C18H21N3O3.3C2H6/c22-17(13-6-2-1-3-7-13)21-11-5-8-14(12-21)20-16-15(18(23)24)9-4-10-19-16;3*1-2/h2,4,6-7,9-10,14H,1,3,5,8,11-12H2,(H,19,20)(H,23,24);3*1-2H3/t14-;;;/m1.../s1
InChIKeyPLSBCXYZGAXIFX-XJCLVHIMSA-N
MW417.59 g/mol
LogP5.54
Rot. Bonds4

About 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane

2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane (PubChem CID 144871969) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane
PubChem CID144871969
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.CC.CC.O=C(O)c1cccnc1N[C@@H]1CCCN(C(=O)C2=CCCC=C2)C1
InChIInChI=1S/C18H21N3O3.3C2H6/c22-17(13-6-2-1-3-7-13)21-11-5-8-14(12-21)20-16-15(18(23)24)9-4-10-19-16;3*1-2/h2,4,6-7,9-10,14H,1,3,5,8,11-12H2,(H,19,20)(H,23,24);3*1-2H3/t14-;;;/m1.../s1
InChIKeyPLSBCXYZGAXIFX-XJCLVHIMSA-N
XLogP5.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane?
The IUPAC name of 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane (CID 144871969) is 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane is CC.CC.CC.O=C(O)c1cccnc1N[C@@H]1CCCN(C(=O)C2=CCCC=C2)C1.
What is the InChIKey of 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane?
The InChIKey is PLSBCXYZGAXIFX-XJCLVHIMSA-N. The full InChI is InChI=1S/C18H21N3O3.3C2H6/c22-17(13-6-2-1-3-7-13)21-11-5-8-14(12-21)20-16-15(18(23)24)9-4-10-19-16;3*1-2/h2,4,6-7,9-10,14H,1,3,5,8,11-12H2,(H,19,20)(H,23,24);3*1-2H3/t14-;;;/m1.../s1.
What are the key properties of 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane?
2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane has a molecular weight of 417.59 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 144871969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).