2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate

C22H26ClN5O6 — CID 6733057

IUPAC2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate
SMILESCOc1cc(CN2CCN(CCOC(=O)NNC(=O)c3ccnc(Cl)c3)CC2)cc2c1OCO2
InChIInChI=1S/C22H26ClN5O6/c1-31-17-10-15(11-18-20(17)34-14-33-18)13-28-6-4-27(5-7-28)8-9-32-22(30)26-25-21(29)16-2-3-24-19(23)12-16/h2-3,10-12H,4-9,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyUGCOOFMYGGVTDR-UHFFFAOYSA-N
MW491.93 g/mol
LogP1.66
Rot. Bonds7

About 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate

2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate (PubChem CID 6733057) has the molecular formula C22H26ClN5O6 and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate.

Molecular Properties

Compound Name2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate
PubChem CID6733057
Molecular FormulaC22H26ClN5O6
Molecular Weight491.93 g/mol
Exact Mass491.16
IUPAC Name2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate
SMILESCOc1cc(CN2CCN(CCOC(=O)NNC(=O)c3ccnc(Cl)c3)CC2)cc2c1OCO2
InChIInChI=1S/C22H26ClN5O6/c1-31-17-10-15(11-18-20(17)34-14-33-18)13-28-6-4-27(5-7-28)8-9-32-22(30)26-25-21(29)16-2-3-24-19(23)12-16/h2-3,10-12H,4-9,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyUGCOOFMYGGVTDR-UHFFFAOYSA-N
XLogP1.66
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate?
The IUPAC name of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate (CID 6733057) is 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate.
What is the SMILES notation for 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate?
The canonical SMILES for 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate is COc1cc(CN2CCN(CCOC(=O)NNC(=O)c3ccnc(Cl)c3)CC2)cc2c1OCO2.
What is the InChIKey of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate?
The InChIKey is UGCOOFMYGGVTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O6/c1-31-17-10-15(11-18-20(17)34-14-33-18)13-28-6-4-27(5-7-28)8-9-32-22(30)26-25-21(29)16-2-3-24-19(23)12-16/h2-3,10-12H,4-9,13-14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate?
2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate has a molecular weight of 491.93 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethyl N-[(2-chloropyridine-4-carbonyl)amino]carbamate is sourced from PubChem (CID 6733057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).