4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C25H29N5O4 — CID 68922988

IUPAC4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(OCc2ccc(C#N)cn2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C25H29N5O4/c1-29(2)15-21-23(33-16-19-5-3-18(13-26)14-27-19)8-6-20-22(28-34-24(20)21)7-4-17-9-11-30(12-10-17)25(31)32/h3,5-6,8,14,17H,4,7,9-12,15-16H2,1-2H3,(H,31,32)
InChIKeyQTZTZICUQRCDCD-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.06
Rot. Bonds8

About 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68922988) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68922988
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(OCc2ccc(C#N)cn2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C25H29N5O4/c1-29(2)15-21-23(33-16-19-5-3-18(13-26)14-27-19)8-6-20-22(28-34-24(20)21)7-4-17-9-11-30(12-10-17)25(31)32/h3,5-6,8,14,17H,4,7,9-12,15-16H2,1-2H3,(H,31,32)
InChIKeyQTZTZICUQRCDCD-UHFFFAOYSA-N
XLogP4.06
TPSA115.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68922988) is 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CN(C)Cc1c(OCc2ccc(C#N)cn2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.
What is the InChIKey of 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is QTZTZICUQRCDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-29(2)15-21-23(33-16-19-5-3-18(13-26)14-27-19)8-6-20-22(28-34-24(20)21)7-4-17-9-11-30(12-10-17)25(31)32/h3,5-6,8,14,17H,4,7,9-12,15-16H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68922988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).