1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid

C27H31N3O6 — CID 59398311

IUPAC1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ccc(=O)n(CCCC3(C(=O)O)CCN(Cc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C27H31N3O6/c1-34-21-5-3-19-4-6-25(31)30(22(19)16-21)10-2-7-27(26(32)33)8-11-29(12-9-27)18-20-15-23-24(17-28-20)36-14-13-35-23/h3-6,15-17H,2,7-14,18H2,1H3,(H,32,33)
InChIKeyMRKYLYYWQMZCGH-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.32
Rot. Bonds8

About 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid

1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 59398311) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid
PubChem CID59398311
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ccc(=O)n(CCCC3(C(=O)O)CCN(Cc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C27H31N3O6/c1-34-21-5-3-19-4-6-25(31)30(22(19)16-21)10-2-7-27(26(32)33)8-11-29(12-9-27)18-20-15-23-24(17-28-20)36-14-13-35-23/h3-6,15-17H,2,7-14,18H2,1H3,(H,32,33)
InChIKeyMRKYLYYWQMZCGH-UHFFFAOYSA-N
XLogP3.32
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid (CID 59398311) is 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid is COc1ccc2ccc(=O)n(CCCC3(C(=O)O)CCN(Cc4cc5c(cn4)OCCO5)CC3)c2c1.
What is the InChIKey of 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is MRKYLYYWQMZCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-34-21-5-3-19-4-6-25(31)30(22(19)16-21)10-2-7-27(26(32)33)8-11-29(12-9-27)18-20-15-23-24(17-28-20)36-14-13-35-23/h3-6,15-17H,2,7-14,18H2,1H3,(H,32,33).
What are the key properties of 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid?
1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59398311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).