1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide

C26H29ClFN5O3 — CID 91446306

IUPAC1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1(CNCc2cc3c(cn2)OCCO3)CCN(CCc2c(F)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C26H29ClFN5O3/c27-17-1-2-22-20(11-17)19(21(28)14-32-22)3-6-33-7-4-26(5-8-33,25(29)34)16-30-13-18-12-23-24(15-31-18)36-10-9-35-23/h1-2,11-12,14-15,30H,3-10,13,16H2,(H2,29,34)
InChIKeyBTBICYMIUGCNLE-UHFFFAOYSA-N
MW514.00 g/mol
LogP3.09
Rot. Bonds8

About 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide

1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide (PubChem CID 91446306) has the molecular formula C26H29ClFN5O3 and a molecular weight of 514.00 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide
PubChem CID91446306
Molecular FormulaC26H29ClFN5O3
Molecular Weight514.00 g/mol
Exact Mass513.19
IUPAC Name1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1(CNCc2cc3c(cn2)OCCO3)CCN(CCc2c(F)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C26H29ClFN5O3/c27-17-1-2-22-20(11-17)19(21(28)14-32-22)3-6-33-7-4-26(5-8-33,25(29)34)16-30-13-18-12-23-24(15-31-18)36-10-9-35-23/h1-2,11-12,14-15,30H,3-10,13,16H2,(H2,29,34)
InChIKeyBTBICYMIUGCNLE-UHFFFAOYSA-N
XLogP3.09
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide (CID 91446306) is 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide is NC(=O)C1(CNCc2cc3c(cn2)OCCO3)CCN(CCc2c(F)cnc3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide?
The InChIKey is BTBICYMIUGCNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c27-17-1-2-22-20(11-17)19(21(28)14-32-22)3-6-33-7-4-26(5-8-33,25(29)34)16-30-13-18-12-23-24(15-31-18)36-10-9-35-23/h1-2,11-12,14-15,30H,3-10,13,16H2,(H2,29,34).
What are the key properties of 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide?
1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide has a molecular weight of 514.00 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3-fluoroquinolin-4-yl)ethyl]-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 91446306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).