1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide

C26H27N3O4 — CID 6620134

IUPAC1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide
SMILESCCc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCC(C(N)=O)CC2)OCCO4)cc1
InChIInChI=1S/C26H27N3O4/c1-2-16-3-5-17(6-4-16)25(30)20-15-28-21-14-23-22(32-11-12-33-23)13-19(21)24(20)29-9-7-18(8-10-29)26(27)31/h3-6,13-15,18H,2,7-12H2,1H3,(H2,27,31)
InChIKeyTZUJFIBUVNERIP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.50
Rot. Bonds5

About 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide

1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide (PubChem CID 6620134) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide
PubChem CID6620134
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide
SMILESCCc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCC(C(N)=O)CC2)OCCO4)cc1
InChIInChI=1S/C26H27N3O4/c1-2-16-3-5-17(6-4-16)25(30)20-15-28-21-14-23-22(32-11-12-33-23)13-19(21)24(20)29-9-7-18(8-10-29)26(27)31/h3-6,13-15,18H,2,7-12H2,1H3,(H2,27,31)
InChIKeyTZUJFIBUVNERIP-UHFFFAOYSA-N
XLogP3.50
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide (CID 6620134) is 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide is CCc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCC(C(N)=O)CC2)OCCO4)cc1.
What is the InChIKey of 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide?
The InChIKey is TZUJFIBUVNERIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-2-16-3-5-17(6-4-16)25(30)20-15-28-21-14-23-22(32-11-12-33-23)13-19(21)24(20)29-9-7-18(8-10-29)26(27)31/h3-6,13-15,18H,2,7-12H2,1H3,(H2,27,31).
What are the key properties of 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide?
1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-ethylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl]piperidine-4-carboxamide is sourced from PubChem (CID 6620134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).